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

C21H17N5O3 — CID 135888709

IUPAC(5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccccc2)[C@H](C#N)C(=O)N3)cc1
InChIInChI=1S/C21H17N5O3/c1-29-14-9-7-13(8-10-14)23-21-25-18-17(20(28)26-21)16(12-5-3-2-4-6-12)15(11-22)19(27)24-18/h2-10,15-16H,1H3,(H3,23,24,25,26,27,28)/t15-,16+/m0/s1
InChIKeyKGFZQAXZKULVJQ-JKSUJKDBSA-N
MW387.40 g/mol
LogP2.75
Rot. Bonds4

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

(5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 135888709) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is (5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID135888709
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name(5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccccc2)[C@H](C#N)C(=O)N3)cc1
InChIInChI=1S/C21H17N5O3/c1-29-14-9-7-13(8-10-14)23-21-25-18-17(20(28)26-21)16(12-5-3-2-4-6-12)15(11-22)19(27)24-18/h2-10,15-16H,1H3,(H3,23,24,25,26,27,28)/t15-,16+/m0/s1
InChIKeyKGFZQAXZKULVJQ-JKSUJKDBSA-N
XLogP2.75
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.75
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,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135937493
5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 46196754
2-(4-methoxyanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135422401
2-morpholin-4-yl-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135646520
2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135491607
(5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135831200
(5S)-2-anilino-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 136675986
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
(5S)-N-(2-ethoxyphenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876427
3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile
CID 137045454
(5R)-N-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876412

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (CID 135888709) is (5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccccc2)[C@H](C#N)C(=O)N3)cc1.
What is the InChIKey of (5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is KGFZQAXZKULVJQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-29-14-9-7-13(8-10-14)23-21-25-18-17(20(28)26-21)16(12-5-3-2-4-6-12)15(11-22)19(27)24-18/h2-10,15-16H,1H3,(H3,23,24,25,26,27,28)/t15-,16+/m0/s1.
What are the key properties of (5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
(5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 387.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 135888709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).