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

C22H20ClN5O3 — CID 136876007

IUPAC(5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1C[C@H](C(=O)NCCc2ccccc2)c2c(nc(Nc3ccc(Cl)cc3)[nH]c2=O)N1
InChIInChI=1S/C22H20ClN5O3/c23-14-6-8-15(9-7-14)25-22-27-19-18(21(31)28-22)16(12-17(29)26-19)20(30)24-11-10-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,24,30)(H3,25,26,27,28,29,31)/t16-/m0/s1
InChIKeyVFKXFWKRWHBABK-INIZCTEOSA-N
MW437.89 g/mol
LogP2.95
Rot. Bonds6

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

(5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876007) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is (5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136876007
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name(5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1C[C@H](C(=O)NCCc2ccccc2)c2c(nc(Nc3ccc(Cl)cc3)[nH]c2=O)N1
InChIInChI=1S/C22H20ClN5O3/c23-14-6-8-15(9-7-14)25-22-27-19-18(21(31)28-22)16(12-17(29)26-19)20(30)24-11-10-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,24,30)(H3,25,26,27,28,29,31)/t16-/m0/s1
InChIKeyVFKXFWKRWHBABK-INIZCTEOSA-N
XLogP2.95
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876262
2-(4-chloroanilino)-N-(2-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994423
(5S)-2-(2-methoxyanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876546
(5R)-N-carbamoyl-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876051
(5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876052
(5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875984
(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)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876260
(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
(5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875878
2-anilino-4,7-dioxo-N-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135629396

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136876007) is (5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is O=C1C[C@H](C(=O)NCCc2ccccc2)c2c(nc(Nc3ccc(Cl)cc3)[nH]c2=O)N1.
What is the InChIKey of (5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is VFKXFWKRWHBABK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c23-14-6-8-15(9-7-14)25-22-27-19-18(21(31)28-22)16(12-17(29)26-19)20(30)24-11-10-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,24,30)(H3,25,26,27,28,29,31)/t16-/m0/s1.
What are the key properties of (5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 437.89 g/mol, XLogP of 2.95, 6 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-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).