(5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C22H21N5O3 — CID 136875957

IUPAC(5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccccc4)[nH]c(=O)c32)c1
InChIInChI=1S/C22H21N5O3/c1-12-8-9-13(2)16(10-12)24-20(29)15-11-17(28)25-19-18(15)21(30)27-22(26-19)23-14-6-4-3-5-7-14/h3-10,15H,11H2,1-2H3,(H,24,29)(H3,23,25,26,27,28,30)/t15-/m0/s1
InChIKeyNLFKERXZZYDOHQ-HNNXBMFYSA-N
MW403.44 g/mol
LogP3.19
Rot. Bonds4

About (5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136875957) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136875957
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name(5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccccc4)[nH]c(=O)c32)c1
InChIInChI=1S/C22H21N5O3/c1-12-8-9-13(2)16(10-12)24-20(29)15-11-17(28)25-19-18(15)21(30)27-22(26-19)23-14-6-4-3-5-7-14/h3-10,15H,11H2,1-2H3,(H,24,29)(H3,23,25,26,27,28,30)/t15-/m0/s1
InChIKeyNLFKERXZZYDOHQ-HNNXBMFYSA-N
XLogP3.19
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-2-anilino-N-(5-chloro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875950
(5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875936
(5S)-2-anilino-N-(3,4-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875885
2-anilino-4,7-dioxo-N-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135629396
(5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876060
(5S)-N-(4-acetamidophenyl)-2-anilino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875901
(5R)-N-(3,5-dimethylphenyl)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876701
(5S)-2-anilino-N-(2,4-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875928
2-anilino-N-(2,3-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994419
(5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876142
(5S)-N-(3,4-dichlorophenyl)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876740
2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135629395

Frequently Asked Questions

What is the IUPAC name of (5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136875957) is (5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1ccc(C)c(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccccc4)[nH]c(=O)c32)c1.
What is the InChIKey of (5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is NLFKERXZZYDOHQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-12-8-9-13(2)16(10-12)24-20(29)15-11-17(28)25-19-18(15)21(30)27-22(26-19)23-14-6-4-3-5-7-14/h3-10,15H,11H2,1-2H3,(H,24,29)(H3,23,25,26,27,28,30)/t15-/m0/s1.
What are the key properties of (5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136875957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).