[2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine

C12H12BrN3 — CID 107915560

IUPAC[2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine
SMILESCc1ccc(-c2ncc(CN)cn2)cc1Br
InChIInChI=1S/C12H12BrN3/c1-8-2-3-10(4-11(8)13)12-15-6-9(5-14)7-16-12/h2-4,6-7H,5,14H2,1H3
InChIKeyKCFDAYFLRKPDTL-UHFFFAOYSA-N
MW278.15 g/mol
LogP2.67
Rot. Bonds2

About [2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine

[2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine (PubChem CID 107915560) has the molecular formula C12H12BrN3 and a molecular weight of 278.15 g/mol. Its IUPAC name is [2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine.

Molecular Properties

Compound Name[2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine
PubChem CID107915560
Molecular FormulaC12H12BrN3
Molecular Weight278.15 g/mol
Exact Mass277.02
IUPAC Name[2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine
SMILESCc1ccc(-c2ncc(CN)cn2)cc1Br
InChIInChI=1S/C12H12BrN3/c1-8-2-3-10(4-11(8)13)12-15-6-9(5-14)7-16-12/h2-4,6-7H,5,14H2,1H3
InChIKeyKCFDAYFLRKPDTL-UHFFFAOYSA-N
XLogP2.67
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine?
The IUPAC name of [2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine (CID 107915560) is [2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine.
What is the SMILES notation for [2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine?
The canonical SMILES for [2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine is Cc1ccc(-c2ncc(CN)cn2)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine?
The InChIKey is KCFDAYFLRKPDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3/c1-8-2-3-10(4-11(8)13)12-15-6-9(5-14)7-16-12/h2-4,6-7H,5,14H2,1H3.
What are the key properties of [2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine?
[2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine has a molecular weight of 278.15 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine is sourced from PubChem (CID 107915560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).