[(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid

C13H15FN4O3 — CID 146586808

IUPAC[(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESCN1C(=O)C[C@@](C)(c2ccc(F)c(N)c2)N=C1NC(=O)O
InChIInChI=1S/C13H15FN4O3/c1-13(7-3-4-8(14)9(15)5-7)6-10(19)18(2)11(17-13)16-12(20)21/h3-5H,6,15H2,1-2H3,(H,16,17)(H,20,21)/t13-/m0/s1
InChIKeyVOILQKUTBQYDHZ-ZDUSSCGKSA-N
MW294.29 g/mol
LogP1.11
Rot. Bonds1

About [(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid

[(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (PubChem CID 146586808) has the molecular formula C13H15FN4O3 and a molecular weight of 294.29 g/mol. Its IUPAC name is [(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
PubChem CID146586808
Molecular FormulaC13H15FN4O3
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC Name[(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESCN1C(=O)C[C@@](C)(c2ccc(F)c(N)c2)N=C1NC(=O)O
InChIInChI=1S/C13H15FN4O3/c1-13(7-3-4-8(14)9(15)5-7)6-10(19)18(2)11(17-13)16-12(20)21/h3-5H,6,15H2,1-2H3,(H,16,17)(H,20,21)/t13-/m0/s1
InChIKeyVOILQKUTBQYDHZ-ZDUSSCGKSA-N
XLogP1.11
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 155089713
[(4S)-4-[3-(5-chloro-2-nitroanilino)-2,4,6-trifluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 146586769
[(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 146586784
N-[3-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzamide
CID 66644173
(6S)-2-amino-6-[2-fluoro-5-(4-methylphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 67966792
[(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 146586806
N-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetamide
CID 143213303
(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388920
[(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 146586725
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 70234798
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-6-methylpyrazine-2-carboxamide
CID 75288554
(6S)-2-amino-3,6-dimethyl-6-(3-methyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
CID 59387047

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The IUPAC name of [(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (CID 146586808) is [(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.
What is the SMILES notation for [(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The canonical SMILES for [(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is CN1C(=O)C[C@@](C)(c2ccc(F)c(N)c2)N=C1NC(=O)O.
What is the InChIKey of [(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The InChIKey is VOILQKUTBQYDHZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15FN4O3/c1-13(7-3-4-8(14)9(15)5-7)6-10(19)18(2)11(17-13)16-12(20)21/h3-5H,6,15H2,1-2H3,(H,16,17)(H,20,21)/t13-/m0/s1.
What are the key properties of [(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
[(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid has a molecular weight of 294.29 g/mol, XLogP of 1.11, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(3-amino-4-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 146586808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).