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I3MT-3

CAT: 0127-BUP12134-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12134-04Size:50 mg
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CAS Number
459420-09-8
Synonyms
HMPSNE
Purity
=98%
Smiles
Cc1cc(=O)[nH]c(SCC(=O)c2cccc3ccccc23)n1

Chemical Information

6-Methyl-2-((2-(naphthalen-1-yl)-2-oxoethyl)thio)pyrimidin-4(3H)-one
CAS Number459420-09-8
PubChem CID135412420
IUPAC Name4-methyl-2-(2-naphthalen-1-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
Molecular FormulaC17H14N2O2S
Molecular Weight310.4
XLogP3.3
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity527
SMILES
CC1=CC(=O)NC(=N1)SCC(=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C17H14N2O2S/c1-11-9-16(21)19-17(18-11)22-10-15(20)14-8-4-6-12-5-2-3-7-13(12)14/h2-9H,10H2,1H3,(H,18,19,21)
InChIKey
KKPLVAUVHOSUPR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Methyl-2-((2-(naphthalen-1-yl)-2-oxoethyl)thio)pyrimidin-4(3H)-one
CAS: 459420-09-8
CID: 135412420
Formula: C17H14N2O2S
MW: 310.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.4
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass310.07759887
Monoisotopic Mass310.07759887
Topological Polar Surface Area83.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity527
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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