4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

C11H7BrF3N3O — CID 135983654

IUPAC4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C11H7BrF3N3O/c12-5-1-2-6(7(3-5)11(13,14)15)10-17-8(16)4-9(19)18-10/h1-4H,(H3,16,17,18,19)
InChIKeyRQRBRXXWTLDFID-UHFFFAOYSA-N
MW334.10 g/mol
LogP2.80
Rot. Bonds1

About 4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 135983654) has the molecular formula C11H7BrF3N3O and a molecular weight of 334.10 g/mol. Its IUPAC name is 4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
PubChem CID135983654
Molecular FormulaC11H7BrF3N3O
Molecular Weight334.10 g/mol
Exact Mass332.97
IUPAC Name4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C11H7BrF3N3O/c12-5-1-2-6(7(3-5)11(13,14)15)10-17-8(16)4-9(19)18-10/h1-4H,(H3,16,17,18,19)
InChIKeyRQRBRXXWTLDFID-UHFFFAOYSA-N
XLogP2.80
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.10
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (CID 135983654) is 4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(-c2ccc(Br)cc2C(F)(F)F)n1.
What is the InChIKey of 4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is RQRBRXXWTLDFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3N3O/c12-5-1-2-6(7(3-5)11(13,14)15)10-17-8(16)4-9(19)18-10/h1-4H,(H3,16,17,18,19).
What are the key properties of 4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 334.10 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135983654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).