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

C22H20FN5O3 — CID 136876315

IUPAC(5S)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(F)cc4)[nH]c(=O)c32)c1
InChIInChI=1S/C22H20FN5O3/c1-11-7-12(2)9-15(8-11)24-20(30)16-10-17(29)26-19-18(16)21(31)28-22(27-19)25-14-5-3-13(23)4-6-14/h3-9,16H,10H2,1-2H3,(H,24,30)(H3,25,26,27,28,29,31)/t16-/m0/s1
InChIKeyDELLEZCTXOWFCX-INIZCTEOSA-N
MW421.43 g/mol
LogP3.33
Rot. Bonds4

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

(5S)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876315) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is (5S)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136876315
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name(5S)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(F)cc4)[nH]c(=O)c32)c1
InChIInChI=1S/C22H20FN5O3/c1-11-7-12(2)9-15(8-11)24-20(30)16-10-17(29)26-19-18(16)21(31)28-22(27-19)25-14-5-3-13(23)4-6-14/h3-9,16H,10H2,1-2H3,(H,24,30)(H3,25,26,27,28,29,31)/t16-/m0/s1
InChIKeyDELLEZCTXOWFCX-INIZCTEOSA-N
XLogP3.33
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-N-(3,4-dichlorophenyl)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876740
(5R)-N-(2,5-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876389
(5R)-N-(3,5-dimethylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876514
(5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875878
(5S)-2-(4-chloroanilino)-N-(3,5-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876012
(5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876339
(5S)-2-(3,5-dichloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876155
(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
(5S)-N-(4-acetamidophenyl)-2-anilino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875901
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)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136876315) is (5S)-N-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(F)cc4)[nH]c(=O)c32)c1.
What is the InChIKey of (5S)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is DELLEZCTXOWFCX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-11-7-12(2)9-15(8-11)24-20(30)16-10-17(29)26-19-18(16)21(31)28-22(27-19)25-14-5-3-13(23)4-6-14/h3-9,16H,10H2,1-2H3,(H,24,30)(H3,25,26,27,28,29,31)/t16-/m0/s1.
What are the key properties of (5S)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 421.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).