7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C14H18N4O3S2 — CID 135866274

IUPAC7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc(C)c(CN2CCc3c(nc(S(C)(=O)=O)[nH]c3=O)C2)s1
InChIInChI=1S/C14H18N4O3S2/c1-8-12(22-9(2)15-8)7-18-5-4-10-11(6-18)16-14(17-13(10)19)23(3,20)21/h4-7H2,1-3H3,(H,16,17,19)
InChIKeyNVEGLTHZHLFLAY-UHFFFAOYSA-N
MW354.46 g/mol
LogP0.81
Rot. Bonds3

About 7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866274) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135866274
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Name7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc(C)c(CN2CCc3c(nc(S(C)(=O)=O)[nH]c3=O)C2)s1
InChIInChI=1S/C14H18N4O3S2/c1-8-12(22-9(2)15-8)7-18-5-4-10-11(6-18)16-14(17-13(10)19)23(3,20)21/h4-7H2,1-3H3,(H,16,17,19)
InChIKeyNVEGLTHZHLFLAY-UHFFFAOYSA-N
XLogP0.81
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866434
7-[(2,5-dimethylphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863914
7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865757
2-methylsulfonyl-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864933
2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866734
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864134
7-[(2-fluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864654
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865731
7-[(3-chloro-2,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865292
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865492
2-methylsulfonyl-6-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862441
7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864714

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866274) is 7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1nc(C)c(CN2CCc3c(nc(S(C)(=O)=O)[nH]c3=O)C2)s1.
What is the InChIKey of 7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NVEGLTHZHLFLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-8-12(22-9(2)15-8)7-18-5-4-10-11(6-18)16-14(17-13(10)19)23(3,20)21/h4-7H2,1-3H3,(H,16,17,19).
What are the key properties of 7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 354.46 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).