2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C16H19N3OS — CID 135864862

IUPAC2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCSc1ccccc1CN1CCc2c(nc(C)[nH]c2=O)C1
InChIInChI=1S/C16H19N3OS/c1-11-17-14-10-19(8-7-13(14)16(20)18-11)9-12-5-3-4-6-15(12)21-2/h3-6H,7-10H2,1-2H3,(H,17,18,20)
InChIKeyUHHCSBHPRZANCY-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.36
Rot. Bonds3

About 2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864862) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864862
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCSc1ccccc1CN1CCc2c(nc(C)[nH]c2=O)C1
InChIInChI=1S/C16H19N3OS/c1-11-17-14-10-19(8-7-13(14)16(20)18-11)9-12-5-3-4-6-15(12)21-2/h3-6H,7-10H2,1-2H3,(H,17,18,20)
InChIKeyUHHCSBHPRZANCY-UHFFFAOYSA-N
XLogP2.36
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-7-[(2-prop-2-enoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674541
2-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674563
2-methyl-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867243
2-methyl-7-[(2,3,4-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920309
7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866403
2-(furan-2-yl)-6-[(2-methylsulfanylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918157
6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917747
7-[(2-chloro-6-methylphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864323
7-[(3-fluoro-2-methylphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865621
2-methyl-7-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866363
7-[(2-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865973
7-[(2-fluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864654

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864862) is 2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CSc1ccccc1CN1CCc2c(nc(C)[nH]c2=O)C1.
What is the InChIKey of 2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is UHHCSBHPRZANCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-17-14-10-19(8-7-13(14)16(20)18-11)9-12-5-3-4-6-15(12)21-2/h3-6H,7-10H2,1-2H3,(H,17,18,20).
What are the key properties of 2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 301.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).