8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one

C21H21N5O4S — CID 118028025

IUPAC8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3cnc(-c4cnn(C)c4)nc23)c1
InChIInChI=1S/C21H21N5O4S/c1-5-31(28,29)14-6-7-18(30-4)15(8-14)17-12-25(2)21(27)16-10-22-20(24-19(16)17)13-9-23-26(3)11-13/h6-12H,5H2,1-4H3
InChIKeyVSKPEFNDTNEGQT-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.20
Rot. Bonds5

About 8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one

8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one (PubChem CID 118028025) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one
PubChem CID118028025
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3cnc(-c4cnn(C)c4)nc23)c1
InChIInChI=1S/C21H21N5O4S/c1-5-31(28,29)14-6-7-18(30-4)15(8-14)17-12-25(2)21(27)16-10-22-20(24-19(16)17)13-9-23-26(3)11-13/h6-12H,5H2,1-4H3
InChIKeyVSKPEFNDTNEGQT-UHFFFAOYSA-N
XLogP2.20
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one (CID 118028025) is 8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one is CCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3cnc(-c4cnn(C)c4)nc23)c1.
What is the InChIKey of 8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is VSKPEFNDTNEGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-5-31(28,29)14-6-7-18(30-4)15(8-14)17-12-25(2)21(27)16-10-22-20(24-19(16)17)13-9-23-26(3)11-13/h6-12H,5H2,1-4H3.
What are the key properties of 8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one?
8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 439.50 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 118028025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).