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

C21H28N4O4S — CID 136796855

IUPAC2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCCC1c1nc2c(c(=O)[nH]1)CN(Cc1ccc(OC)cc1)CC2
InChIInChI=1S/C21H28N4O4S/c1-3-30(27,28)25-11-4-5-19(25)20-22-18-10-12-24(14-17(18)21(26)23-20)13-15-6-8-16(29-2)9-7-15/h6-9,19H,3-5,10-14H2,1-2H3,(H,22,23,26)
InChIKeyXMHLNJDISGDNPT-UHFFFAOYSA-N
MW432.55 g/mol
LogP1.82
Rot. Bonds6

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

2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136796855) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136796855
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCCC1c1nc2c(c(=O)[nH]1)CN(Cc1ccc(OC)cc1)CC2
InChIInChI=1S/C21H28N4O4S/c1-3-30(27,28)25-11-4-5-19(25)20-22-18-10-12-24(14-17(18)21(26)23-20)13-15-6-8-16(29-2)9-7-15/h6-9,19H,3-5,10-14H2,1-2H3,(H,22,23,26)
InChIKeyXMHLNJDISGDNPT-UHFFFAOYSA-N
XLogP1.82
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795889
2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735554
2-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865920
2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735616
2-tert-butyl-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919982
2-(4-aminophenyl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919994
6-(cyclopropanecarbonyl)-2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735552
2-cyclopropyl-6-[(3,4-diethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918298
2-cyclohexyl-6-[[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944695
2-cyclopropyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916880
4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 135919834
6-[(6-chloro-3-pyridinyl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944532

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136796855) is 2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCS(=O)(=O)N1CCCC1c1nc2c(c(=O)[nH]1)CN(Cc1ccc(OC)cc1)CC2.
What is the InChIKey of 2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XMHLNJDISGDNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-3-30(27,28)25-11-4-5-19(25)20-22-18-10-12-24(14-17(18)21(26)23-20)13-15-6-8-16(29-2)9-7-15/h6-9,19H,3-5,10-14H2,1-2H3,(H,22,23,26).
What are the key properties of 2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 432.55 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136796855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).