5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one

C13H13BrClN3O — CID 136990160

IUPAC5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one
SMILESCC(c1ccccc1Cl)N(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C13H13BrClN3O/c1-8(9-5-3-4-6-10(9)15)18(2)12-11(14)13(19)17-7-16-12/h3-8H,1-2H3,(H,16,17,19)
InChIKeyVSMUBPCTKSHVEJ-UHFFFAOYSA-N
MW342.62 g/mol
LogP3.38
Rot. Bonds3

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

5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one (PubChem CID 136990160) has the molecular formula C13H13BrClN3O and a molecular weight of 342.62 g/mol. Its IUPAC name is 5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one
PubChem CID136990160
Molecular FormulaC13H13BrClN3O
Molecular Weight342.62 g/mol
Exact Mass340.99
IUPAC Name5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one
SMILESCC(c1ccccc1Cl)N(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C13H13BrClN3O/c1-8(9-5-3-4-6-10(9)15)18(2)12-11(14)13(19)17-7-16-12/h3-8H,1-2H3,(H,16,17,19)
InChIKeyVSMUBPCTKSHVEJ-UHFFFAOYSA-N
XLogP3.38
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-[1-(2-chlorophenyl)ethylamino]-1H-pyrimidin-6-one
CID 136974899
5-bromo-4-(2-propan-2-ylphenoxy)-1H-pyrimidin-6-one
CID 114676052
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide
CID 136990222
4-chloro-6-[1-(2-chlorophenyl)ethyl-methylamino]pyrimidine-5-carbaldehyde
CID 66366714
5-bromo-4-(2,6-dichloroanilino)-1H-pyrimidin-6-one
CID 136971359
5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136970837
3-chloro-N-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylaminomethyl)pyridin-2-amine
CID 62985251
3-(aminomethyl)-N-[1-(2-chlorophenyl)ethyl]-N-methylpyridin-2-amine
CID 62980697
5-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylpyridin-3-amine
CID 104531747
3,5-dichloro-6-N-[1-(2-chlorophenyl)ethyl]-6-N-methylpyridine-2,6-diamine
CID 102758072
2-[1-(2-chlorophenyl)ethyl-methylamino]-3-fluoropyridine-4-carboxylic acid
CID 105382293
N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyl-5-(methylaminomethyl)pyridin-2-amine
CID 80638564

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one (CID 136990160) is 5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one is CC(c1ccccc1Cl)N(C)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one?
The InChIKey is VSMUBPCTKSHVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O/c1-8(9-5-3-4-6-10(9)15)18(2)12-11(14)13(19)17-7-16-12/h3-8H,1-2H3,(H,16,17,19).
What are the key properties of 5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one has a molecular weight of 342.62 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[1-(2-chlorophenyl)ethyl-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136990160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).