2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one

C21H24N4O3 — CID 59913222

IUPAC2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccccc1-c1cc2cnc(NC3CCC(O)(O)CC3)nc2n(C)c1=O
InChIInChI=1S/C21H24N4O3/c1-13-5-3-4-6-16(13)17-11-14-12-22-20(24-18(14)25(2)19(17)26)23-15-7-9-21(27,28)10-8-15/h3-6,11-12,15,27-28H,7-10H2,1-2H3,(H,22,23,24)
InChIKeyOBBLDLTXTDNIAQ-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.34
Rot. Bonds3

About 2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one

2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 59913222) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID59913222
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccccc1-c1cc2cnc(NC3CCC(O)(O)CC3)nc2n(C)c1=O
InChIInChI=1S/C21H24N4O3/c1-13-5-3-4-6-16(13)17-11-14-12-22-20(24-18(14)25(2)19(17)26)23-15-7-9-21(27,28)10-8-15/h3-6,11-12,15,27-28H,7-10H2,1-2H3,(H,22,23,24)
InChIKeyOBBLDLTXTDNIAQ-UHFFFAOYSA-N
XLogP2.34
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-methyl-6-(2-methylphenyl)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162333954
8-methyl-6-(2-methylphenyl)-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 159644051
8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162326219
2-[(1-acetylpiperidin-4-yl)amino]-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 23551756
6-(2-chlorophenyl)-2-[[3-(hydroxymethyl)-3-methyl-1,5-dioxaspiro[5.5]undecan-9-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 23551715
[4-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl] methyl carbonate;hydrochloride
CID 162319048
2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one
CID 143271670
6-[4-(cyclopropen-1-yl)-2-methylphenyl]-8-methyl-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;propan-2-imine
CID 144780082
4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 68738677
8-methyl-6-[2-methyl-4-[(Z)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 144780010
6-(2-chlorophenyl)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;dichloromethane;methyl 4-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 160650065
(3R)-3-[[6-(2-methylphenyl)-7-oxo-8-[(3R)-oxolan-3-yl]pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 68739676

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one (CID 59913222) is 2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one is Cc1ccccc1-c1cc2cnc(NC3CCC(O)(O)CC3)nc2n(C)c1=O.
What is the InChIKey of 2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is OBBLDLTXTDNIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-13-5-3-4-6-16(13)17-11-14-12-22-20(24-18(14)25(2)19(17)26)23-15-7-9-21(27,28)10-8-15/h3-6,11-12,15,27-28H,7-10H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one?
2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 380.45 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 59913222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).