N-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine

C16H17BrFN3 — CID 82790078

IUPACN-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine
SMILESCc1nc(-c2ccc(F)c(Br)c2)nc(C)c1CNC1CC1
InChIInChI=1S/C16H17BrFN3/c1-9-13(8-19-12-4-5-12)10(2)21-16(20-9)11-3-6-15(18)14(17)7-11/h3,6-7,12,19H,4-5,8H2,1-2H3
InChIKeyOSYGIRKEJQAKSI-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.91
Rot. Bonds4

About N-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine

N-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine (PubChem CID 82790078) has the molecular formula C16H17BrFN3 and a molecular weight of 350.24 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine
PubChem CID82790078
Molecular FormulaC16H17BrFN3
Molecular Weight350.24 g/mol
Exact Mass349.06
IUPAC NameN-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine
SMILESCc1nc(-c2ccc(F)c(Br)c2)nc(C)c1CNC1CC1
InChIInChI=1S/C16H17BrFN3/c1-9-13(8-19-12-4-5-12)10(2)21-16(20-9)11-3-6-15(18)14(17)7-11/h3,6-7,12,19H,4-5,8H2,1-2H3
InChIKeyOSYGIRKEJQAKSI-UHFFFAOYSA-N
XLogP3.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(3,4-difluorophenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine
CID 62744118
N-[(3-bromo-4-fluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 28551294
N-[[4,6-dimethyl-2-(3-methyl-2-pyridinyl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 62746699
2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740177
N-[[2-(4-fluoro-3-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine
CID 107923063
N-[(4,6-dimethyl-2-pyridin-2-ylpyrimidin-5-yl)methyl]cyclopropanamine
CID 62746207
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 82787758
N-[[2-(3-bromo-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 107915395
N-[(4,6-dimethyl-2-pyrimidin-4-ylpyrimidin-5-yl)methyl]cyclopropanamine
CID 63989194
2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 82789431
N-[[2-(6-methoxypyridazin-3-yl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine
CID 103375222
N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]cyclopropanamine
CID 63424844

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine (CID 82790078) is N-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine is Cc1nc(-c2ccc(F)c(Br)c2)nc(C)c1CNC1CC1.
What is the InChIKey of N-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine?
The InChIKey is OSYGIRKEJQAKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3/c1-9-13(8-19-12-4-5-12)10(2)21-16(20-9)11-3-6-15(18)14(17)7-11/h3,6-7,12,19H,4-5,8H2,1-2H3.
What are the key properties of N-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine?
N-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine has a molecular weight of 350.24 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 82790078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).