3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine

C15H18BrN3 — CID 116898221

IUPAC3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine
SMILESCc1ccc(Br)cc1-c1ccnc(C(C)CCN)n1
InChIInChI=1S/C15H18BrN3/c1-10-3-4-12(16)9-13(10)14-6-8-18-15(19-14)11(2)5-7-17/h3-4,6,8-9,11H,5,7,17H2,1-2H3
InChIKeySABMNCMLQFXDIJ-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.67
Rot. Bonds4

About 3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine

3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine (PubChem CID 116898221) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine.

Molecular Properties

Compound Name3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine
PubChem CID116898221
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine
SMILESCc1ccc(Br)cc1-c1ccnc(C(C)CCN)n1
InChIInChI=1S/C15H18BrN3/c1-10-3-4-12(16)9-13(10)14-6-8-18-15(19-14)11(2)5-7-17/h3-4,6,8-9,11H,5,7,17H2,1-2H3
InChIKeySABMNCMLQFXDIJ-UHFFFAOYSA-N
XLogP3.67
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 112751512
3-[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]butan-1-amine
CID 116892969
1-[4-(2-methyl-5-propan-2-ylphenyl)pyrimidin-2-yl]ethanamine
CID 116897584
3-(4-pyridin-3-ylpyrimidin-2-yl)butan-1-amine
CID 116898228
1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one
CID 116901604
4-(5-bromo-2-methylphenyl)pyrimidine-2-carboxylic acid
CID 116899778
3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine
CID 116898218
2-[4-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]propanoic acid
CID 116899938
N-[[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]methyl]cyclopropanamine
CID 116898658
2-[4-(2-fluorophenyl)pyrimidin-2-yl]propan-1-amine
CID 116897877
1-[1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]cyclopropyl]-N-methylmethanamine
CID 116902605
2-amino-2-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]acetic acid
CID 116902104

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine?
The IUPAC name of 3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine (CID 116898221) is 3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine.
What is the SMILES notation for 3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine?
The canonical SMILES for 3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine is Cc1ccc(Br)cc1-c1ccnc(C(C)CCN)n1.
What is the InChIKey of 3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine?
The InChIKey is SABMNCMLQFXDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c1-10-3-4-12(16)9-13(10)14-6-8-18-15(19-14)11(2)5-7-17/h3-4,6,8-9,11H,5,7,17H2,1-2H3.
What are the key properties of 3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine?
3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine has a molecular weight of 320.23 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine is sourced from PubChem (CID 116898221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).