sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid

C21H21ClN4NaO4+ — CID 159289096

IUPACsodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(NC3CCC(O)CC3)nc21.[Na+]
InChIInChI=1S/C21H21ClN4O4.Na/c22-17-4-2-1-3-15(17)16-9-12-10-23-21(24-13-5-7-14(27)8-6-13)25-19(12)26(20(16)30)11-18(28)29;/h1-4,9-10,13-14,27H,5-8,11H2,(H,28,29)(H,23,24,25);/q;+1
InChIKeyPRCNKULQDCXDIW-UHFFFAOYSA-N
MW451.87 g/mol
LogP-0.08
Rot. Bonds5

About sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid

sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid (PubChem CID 159289096) has the molecular formula C21H21ClN4NaO4+ and a molecular weight of 451.87 g/mol. Its IUPAC name is sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid.

Molecular Properties

Compound Namesodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid
PubChem CID159289096
Molecular FormulaC21H21ClN4NaO4+
Molecular Weight451.87 g/mol
Exact Mass451.11
IUPAC Namesodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(NC3CCC(O)CC3)nc21.[Na+]
InChIInChI=1S/C21H21ClN4O4.Na/c22-17-4-2-1-3-15(17)16-9-12-10-23-21(24-13-5-7-14(27)8-6-13)25-19(12)26(20(16)30)11-18(28)29;/h1-4,9-10,13-14,27H,5-8,11H2,(H,28,29)(H,23,24,25);/q;+1
InChIKeyPRCNKULQDCXDIW-UHFFFAOYSA-N
XLogP-0.08
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

8-benzyl-6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551682
8-amino-6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551749
methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 23551841
[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]urea
CID 23551739
ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 23551832
2-[(1-acetylpiperidin-4-yl)amino]-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 23551756
[4-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl] methyl carbonate;hydrochloride
CID 162319048
6-(2-chlorophenyl)-8-(2-fluoroethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551699
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
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-(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
6-(2-chlorophenyl)-8-(2-methylpropylamino)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;ethane
CID 142118172

Frequently Asked Questions

What is the IUPAC name of sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid?
The IUPAC name of sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid (CID 159289096) is sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid.
What is the SMILES notation for sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid?
The canonical SMILES for sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid is O=C(O)Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(NC3CCC(O)CC3)nc21.[Na+].
What is the InChIKey of sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid?
The InChIKey is PRCNKULQDCXDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4.Na/c22-17-4-2-1-3-15(17)16-9-12-10-23-21(24-13-5-7-14(27)8-6-13)25-19(12)26(20(16)30)11-18(28)29;/h1-4,9-10,13-14,27H,5-8,11H2,(H,28,29)(H,23,24,25);/q;+1.
What are the key properties of sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid?
sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid has a molecular weight of 451.87 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid is sourced from PubChem (CID 159289096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).