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Trimethoprim 3-N-oxide

CAT: 0926-CBA65367-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-CBA65367-01Size:1 mg
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CAS Number
27653-67-4
Smiles
COC1=CC (=CC (=C1OC) OC) CC2=C (N (C (=N) N=C2) O) N
Molecular Formula
C14H18N4O4
Molecular Weight
306.32 g/mol
Controlled
No

Chemical Information

2,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]-, 3-oxide
CAS Number27653-67-4
PubChem CID23278278
IUPAC Name3-hydroxy-2-imino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine
Molecular FormulaC14H18N4O4
Molecular Weight306.32
XLogP0.4
Topological Polar Surface Area113
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity465
SMILES
COC1=CC(=CC(=C1OC)OC)CC2=C(N(C(=N)N=C2)O)N
InChI
InChI=1S/C14H18N4O4/c1-20-10-5-8(6-11(21-2)12(10)22-3)4-9-7-17-14(16)18(19)13(9)15/h5-7,16,19H,4,15H2,1-3H3
InChIKey
YQVPBGLBUGARPD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]-, 3-oxide
CAS: 27653-67-4
CID: 23278278
Formula: C14H18N4O4
MW: 306.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.32
XLogP30.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass306.13280507
Monoisotopic Mass306.13280507
Topological Polar Surface Area113 Ų
Heavy Atom Count22
Formal Charge0
Complexity465
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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