4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one

C12H11BrFN3O — CID 136974427

IUPAC4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCc2cc(F)ccc2Br)cc(=O)[nH]1
InChIInChI=1S/C12H11BrFN3O/c1-7-16-11(5-12(18)17-7)15-6-8-4-9(14)2-3-10(8)13/h2-5H,6H2,1H3,(H2,15,16,17,18)
InChIKeyCYNIPMOGWFSMAV-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.59
Rot. Bonds3

About 4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one

4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136974427) has the molecular formula C12H11BrFN3O and a molecular weight of 312.14 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136974427
Molecular FormulaC12H11BrFN3O
Molecular Weight312.14 g/mol
Exact Mass311.01
IUPAC Name4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCc2cc(F)ccc2Br)cc(=O)[nH]1
InChIInChI=1S/C12H11BrFN3O/c1-7-16-11(5-12(18)17-7)15-6-8-4-9(14)2-3-10(8)13/h2-5H,6H2,1H3,(H2,15,16,17,18)
InChIKeyCYNIPMOGWFSMAV-UHFFFAOYSA-N
XLogP2.59
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpyrimidin-4-amine
CID 106193594
4-[2-(3-fluorophenyl)ethylamino]-2-methyl-1H-pyrimidin-6-one
CID 137015420
2-methyl-4-(1,2-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one
CID 136937279
4-[(4-aminophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one
CID 136989527
4-[(3,4-dimethoxyphenyl)methylamino]-2-methyl-1H-pyrimidin-6-one
CID 136974051
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 28532250
N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-1H-benzimidazol-2-amine
CID 103294770
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine
CID 106193620
N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine
CID 115354999
3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958373
N-[(2-bromo-5-fluorophenyl)methyl]-6-propan-2-ylpyrimidin-4-amine
CID 61240558
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one (CID 136974427) is 4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NCc2cc(F)ccc2Br)cc(=O)[nH]1.
What is the InChIKey of 4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is CYNIPMOGWFSMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O/c1-7-16-11(5-12(18)17-7)15-6-8-4-9(14)2-3-10(8)13/h2-5H,6H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one?
4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 312.14 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluorophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136974427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).