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

C13H13BrFN3O3 — CID 66577476

IUPAC[4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESCN1C(=O)CC(C)(c2cc(Br)ccc2F)N=C1NC(=O)O
InChIInChI=1S/C13H13BrFN3O3/c1-13(8-5-7(14)3-4-9(8)15)6-10(19)18(2)11(17-13)16-12(20)21/h3-5H,6H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyPHXDZNMLHPQNLK-UHFFFAOYSA-N
MW358.17 g/mol
LogP2.29
Rot. Bonds1

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

[4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (PubChem CID 66577476) has the molecular formula C13H13BrFN3O3 and a molecular weight of 358.17 g/mol. Its IUPAC name is [4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
PubChem CID66577476
Molecular FormulaC13H13BrFN3O3
Molecular Weight358.17 g/mol
Exact Mass357.01
IUPAC Name[4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESCN1C(=O)CC(C)(c2cc(Br)ccc2F)N=C1NC(=O)O
InChIInChI=1S/C13H13BrFN3O3/c1-13(8-5-7(14)3-4-9(8)15)6-10(19)18(2)11(17-13)16-12(20)21/h3-5H,6H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyPHXDZNMLHPQNLK-UHFFFAOYSA-N
XLogP2.29
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The IUPAC name of [4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (CID 66577476) is [4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.
What is the SMILES notation for [4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The canonical SMILES for [4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is CN1C(=O)CC(C)(c2cc(Br)ccc2F)N=C1NC(=O)O.
What is the InChIKey of [4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The InChIKey is PHXDZNMLHPQNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O3/c1-13(8-5-7(14)3-4-9(8)15)6-10(19)18(2)11(17-13)16-12(20)21/h3-5H,6H2,1-2H3,(H,16,17)(H,20,21).
What are the key properties of [4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
[4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid has a molecular weight of 358.17 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 66577476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).