Doxofylline Impurity 18

CAT: 1299-RM-D190644-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D190644-01Size:10 mg

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CAS Number

5440-00-6

Synonyms

5,6-diamino-1,3-dimethylpyrimidine-2,4 (1H,3H) -dione

Molecular Formula

C6H10N4O2

Molecular Weight

170.17

Target Alternative Name

Doxofylline

Product Name Synonym

5,6-diamino-1,3-dimethylpyrimidine-2,4 (1H,3H) -dione

Chemical Information

5,6-Diamino-1,3-dimethyluracil

structure

CAS Number	5440-00-6
PubChem CID	79501
IUPAC Name	5,6-diamino-1,3-dimethylpyrimidine-2,4-dione
Molecular Formula	C6H10N4O2
Molecular Weight	170.17
XLogP	-0.5
Topological Polar Surface Area	92.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	283

SMILES

CN1C(=C(C(=O)N(C1=O)C)N)N

InChI

InChI=1S/C6H10N4O2/c1-9-4(8)3(7)5(11)10(2)6(9)12/h7-8H2,1-2H3

InChIKey

BGQNOPFTJROKJE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5440-00-6

CID: 79501

Formula: C6H10N4O2

MW: 170.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	170.17
XLogP3	-0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	170.08037557
Monoisotopic Mass	170.08037557
Topological Polar Surface Area	92.7 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	283
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes