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

C18H23N3O6S — CID 135916557

IUPAC2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)c(OC)c1OC
InChIInChI=1S/C18H23N3O6S/c1-25-14-6-5-11(15(26-2)16(14)27-3)9-21-8-7-13-12(10-21)17(22)20-18(19-13)28(4,23)24/h5-6H,7-10H2,1-4H3,(H,19,20,22)
InChIKeyJLSRBBALRKLUSW-UHFFFAOYSA-N
MW409.46 g/mol
LogP0.76
Rot. Bonds6

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

2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135916557) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135916557
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)c(OC)c1OC
InChIInChI=1S/C18H23N3O6S/c1-25-14-6-5-11(15(26-2)16(14)27-3)9-21-8-7-13-12(10-21)17(22)20-18(19-13)28(4,23)24/h5-6H,7-10H2,1-4H3,(H,19,20,22)
InChIKeyJLSRBBALRKLUSW-UHFFFAOYSA-N
XLogP0.76
TPSA110.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 50.76
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-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916559
2-(4-aminophenyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916561
6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918654
6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917737
2-thiophen-2-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916565
2-methyl-7-[(2,3,4-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920309
6-[(3-bromo-4-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946409
6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946109
6-[(5-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947242
7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864474
2-tert-butyl-6-[(2,3-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916689

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135916557) is 2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)c(OC)c1OC.
What is the InChIKey of 2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JLSRBBALRKLUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-25-14-6-5-11(15(26-2)16(14)27-3)9-21-8-7-13-12(10-21)17(22)20-18(19-13)28(4,23)24/h5-6H,7-10H2,1-4H3,(H,19,20,22).
What are the key properties of 2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 409.46 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135916557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).