(6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide

C24H23F2N5O3 — CID 88976061

IUPAC(6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
SMILESC=C/C=C\C(=O)N(N)c1cc(NC(=O)C2=CN(C)C(=O)N[C@H]2c2ccc(F)cc2)c(C)cc1F
InChIInChI=1S/C24H23F2N5O3/c1-4-5-6-21(32)31(27)20-12-19(14(2)11-18(20)26)28-23(33)17-13-30(3)24(34)29-22(17)15-7-9-16(25)10-8-15/h4-13,22H,1,27H2,2-3H3,(H,28,33)(H,29,34)/b6-5-/t22-/m0/s1
InChIKeyXCJNQOVPJHZLSA-LXHZQTKUSA-N
MW467.48 g/mol
LogP3.44
Rot. Bonds6

About (6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide

(6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 88976061) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is (6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
PubChem CID88976061
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name(6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
SMILESC=C/C=C\C(=O)N(N)c1cc(NC(=O)C2=CN(C)C(=O)N[C@H]2c2ccc(F)cc2)c(C)cc1F
InChIInChI=1S/C24H23F2N5O3/c1-4-5-6-21(32)31(27)20-12-19(14(2)11-18(20)26)28-23(33)17-13-30(3)24(34)29-22(17)15-7-9-16(25)10-8-15/h4-13,22H,1,27H2,2-3H3,(H,28,33)(H,29,34)/b6-5-/t22-/m0/s1
InChIKeyXCJNQOVPJHZLSA-LXHZQTKUSA-N
XLogP3.44
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-(4-fluorophenyl)-3-methyl-N-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 70794830
(6S)-6-(4-fluorophenyl)-3-methyl-N-[2-methyl-5-(3-methyl-2,4-dioxopyrimidin-1-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 70794776
(6S)-6-(4-fluorophenyl)-N-[5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]-2-methylphenyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 70794831
N-(2,6-dimethylquinolin-5-yl)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 75578020
(6S)-N-[4-chloro-5-(2-hydroxyethoxy)-2-methylphenyl]-6-(4-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 70794825
(4S)-4-(4-fluorophenyl)-1-methyl-N-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)phenyl]-2-oxo-3,4-dihydropyridine-5-carboxamide
CID 59377521
6-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-2-methylpyridazin-3-one
CID 58128635
2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one
CID 58128678
(4S)-N-[1-[2-(dimethylamino)-2-oxoethyl]-5-methylindazol-6-yl]-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide
CID 59377442
(4R)-N-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1312205
3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylic acid
CID 13258434
(4S)-N-[2-fluoro-5-(6-methyl-2,5-dihydropyrazin-2-yl)phenyl]-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide
CID 91516240

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide (CID 88976061) is (6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide is C=C/C=C\C(=O)N(N)c1cc(NC(=O)C2=CN(C)C(=O)N[C@H]2c2ccc(F)cc2)c(C)cc1F.
What is the InChIKey of (6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is XCJNQOVPJHZLSA-LXHZQTKUSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c1-4-5-6-21(32)31(27)20-12-19(14(2)11-18(20)26)28-23(33)17-13-30(3)24(34)29-22(17)15-7-9-16(25)10-8-15/h4-13,22H,1,27H2,2-3H3,(H,28,33)(H,29,34)/b6-5-/t22-/m0/s1.
What are the key properties of (6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
(6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 467.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[5-[amino-[(2Z)-penta-2,4-dienoyl]amino]-4-fluoro-2-methylphenyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 88976061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).