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

C20H14Cl2FN5O3 — CID 136876359

IUPAC(5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2cccc(Cl)c2Cl)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1
InChIInChI=1S/C20H14Cl2FN5O3/c21-12-2-1-3-13(16(12)22)25-18(30)11-8-14(29)26-17-15(11)19(31)28-20(27-17)24-10-6-4-9(23)5-7-10/h1-7,11H,8H2,(H,25,30)(H3,24,26,27,28,29,31)/t11-/m0/s1
InChIKeyHVLMRWDPCPPJIL-NSHDSACASA-N
MW462.27 g/mol
LogP4.02
Rot. Bonds4

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

(5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876359) has the molecular formula C20H14Cl2FN5O3 and a molecular weight of 462.27 g/mol. Its IUPAC name is (5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136876359
Molecular FormulaC20H14Cl2FN5O3
Molecular Weight462.27 g/mol
Exact Mass461.05
IUPAC Name(5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2cccc(Cl)c2Cl)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1
InChIInChI=1S/C20H14Cl2FN5O3/c21-12-2-1-3-13(16(12)22)25-18(30)11-8-14(29)26-17-15(11)19(31)28-20(27-17)24-10-6-4-9(23)5-7-10/h1-7,11H,8H2,(H,25,30)(H3,24,26,27,28,29,31)/t11-/m0/s1
InChIKeyHVLMRWDPCPPJIL-NSHDSACASA-N
XLogP4.02
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.27
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-anilino-N-(2,3-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994419
(5R)-N-(2,5-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876389
2-(4-chloroanilino)-N-(2-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994423
(5S)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876315
(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-anilino-N-(2,4-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875928
(5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876339
(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)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875923
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-(2,4-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876105
(5S)-N-(4-acetamidophenyl)-2-anilino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875901

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136876359) is (5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is O=C1C[C@H](C(=O)Nc2cccc(Cl)c2Cl)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1.
What is the InChIKey of (5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is HVLMRWDPCPPJIL-NSHDSACASA-N. The full InChI is InChI=1S/C20H14Cl2FN5O3/c21-12-2-1-3-13(16(12)22)25-18(30)11-8-14(29)26-17-15(11)19(31)28-20(27-17)24-10-6-4-9(23)5-7-10/h1-7,11H,8H2,(H,25,30)(H3,24,26,27,28,29,31)/t11-/m0/s1.
What are the key properties of (5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 462.27 g/mol, XLogP of 4.02, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).