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

C19H20N4O4S2 — CID 135947602

IUPAC6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-c1ncc(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)s1
InChIInChI=1S/C19H20N4O4S2/c1-27-16-6-4-3-5-13(16)18-20-9-12(28-18)10-23-8-7-15-14(11-23)17(24)22-19(21-15)29(2,25)26/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,22,24)
InChIKeyHEPCWKKQQGBVIM-UHFFFAOYSA-N
MW432.53 g/mol
LogP1.86
Rot. Bonds5

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

6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135947602) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135947602
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Name6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-c1ncc(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)s1
InChIInChI=1S/C19H20N4O4S2/c1-27-16-6-4-3-5-13(16)18-20-9-12(28-18)10-23-8-7-15-14(11-23)17(24)22-19(21-15)29(2,25)26/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,22,24)
InChIKeyHEPCWKKQQGBVIM-UHFFFAOYSA-N
XLogP1.86
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(2,6-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917337
2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947634
2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916557
6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917737
2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946981
6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942551
6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946169
6-[(4-bromothiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861124
6-[(5-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947242
6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946988
2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944449
6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946478

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135947602) is 6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccccc1-c1ncc(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)s1.
What is the InChIKey of 6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HEPCWKKQQGBVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-27-16-6-4-3-5-13(16)18-20-9-12(28-18)10-23-8-7-15-14(11-23)17(24)22-19(21-15)29(2,25)26/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,22,24).
What are the key properties of 6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 432.53 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135947602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).