(5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile

C21H16ClN5O3 — CID 135937493

IUPAC(5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(Cl)cc2)[C@@H](C#N)C(=O)N3)cc1
InChIInChI=1S/C21H16ClN5O3/c1-30-14-8-6-13(7-9-14)24-21-26-18-17(20(29)27-21)16(15(10-23)19(28)25-18)11-2-4-12(22)5-3-11/h2-9,15-16H,1H3,(H3,24,25,26,27,28,29)/t15-,16-/m1/s1
InChIKeyGQVBSRPLFSCEIG-HZPDHXFCSA-N
MW421.84 g/mol
LogP3.40
Rot. Bonds4

About (5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile

(5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 135937493) has the molecular formula C21H16ClN5O3 and a molecular weight of 421.84 g/mol. Its IUPAC name is (5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID135937493
Molecular FormulaC21H16ClN5O3
Molecular Weight421.84 g/mol
Exact Mass421.09
IUPAC Name(5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(Cl)cc2)[C@@H](C#N)C(=O)N3)cc1
InChIInChI=1S/C21H16ClN5O3/c1-30-14-8-6-13(7-9-14)24-21-26-18-17(20(29)27-21)16(15(10-23)19(28)25-18)11-2-4-12(22)5-3-11/h2-9,15-16H,1H3,(H3,24,25,26,27,28,29)/t15-,16-/m1/s1
InChIKeyGQVBSRPLFSCEIG-HZPDHXFCSA-N
XLogP3.40
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,6R)-2-(4-methoxyanilino)-5-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135928132
(5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135888709
(5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135831200
5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 46196754
(5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135937762
4,7-dioxo-2-piperidin-1-yl-5-(4-propan-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135646697
2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135491607
(5R)-2-(4-chloroanilino)-N-(5-chloro-2-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876040
2-(4-methoxyanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135422401
(5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876052
4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile
CID 135682176
(5R)-N-(2-chloro-4-methylphenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876492

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (CID 135937493) is (5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(Cl)cc2)[C@@H](C#N)C(=O)N3)cc1.
What is the InChIKey of (5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is GQVBSRPLFSCEIG-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H16ClN5O3/c1-30-14-8-6-13(7-9-14)24-21-26-18-17(20(29)27-21)16(15(10-23)19(28)25-18)11-2-4-12(22)5-3-11/h2-9,15-16H,1H3,(H3,24,25,26,27,28,29)/t15-,16-/m1/s1.
What are the key properties of (5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
(5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 421.84 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 135937493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).