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

C14H12ClN5O3 — CID 136876052

IUPAC(5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESNC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21
InChIInChI=1S/C14H12ClN5O3/c15-6-1-3-7(4-2-6)17-14-19-12-10(13(23)20-14)8(11(16)22)5-9(21)18-12/h1-4,8H,5H2,(H2,16,22)(H3,17,18,19,20,21,23)/t8-/m0/s1
InChIKeyDECCIFCSFWBYQR-QMMMGPOBSA-N
MW333.74 g/mol
LogP1.08
Rot. Bonds3

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

(5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876052) has the molecular formula C14H12ClN5O3 and a molecular weight of 333.74 g/mol. Its IUPAC name is (5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136876052
Molecular FormulaC14H12ClN5O3
Molecular Weight333.74 g/mol
Exact Mass333.06
IUPAC Name(5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESNC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21
InChIInChI=1S/C14H12ClN5O3/c15-6-1-3-7(4-2-6)17-14-19-12-10(13(23)20-14)8(11(16)22)5-9(21)18-12/h1-4,8H,5H2,(H2,16,22)(H3,17,18,19,20,21,23)/t8-/m0/s1
InChIKeyDECCIFCSFWBYQR-QMMMGPOBSA-N
XLogP1.08
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-N-carbamoyl-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876051
2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994835
(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876303
(5S)-2-(4-chloroanilino)-N-(3,5-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876012
(5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875878
2-(4-chloroanilino)-N-(2-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994423
(5S)-2-(4-chloroanilino)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875923
(5R)-2-(4-chloroanilino)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875922
(5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876007
(5S)-2-(4-chloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876019
ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136875994
(5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875984

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136876052) is (5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21.
What is the InChIKey of (5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is DECCIFCSFWBYQR-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12ClN5O3/c15-6-1-3-7(4-2-6)17-14-19-12-10(13(23)20-14)8(11(16)22)5-9(21)18-12/h1-4,8H,5H2,(H2,16,22)(H3,17,18,19,20,21,23)/t8-/m0/s1.
What are the key properties of (5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 333.74 g/mol, XLogP of 1.08, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).