N-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine

C14H16BrN3 — CID 114015473

IUPACN-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine
SMILESCCNCc1ccnc(-c2ccc(C)c(Br)c2)n1
InChIInChI=1S/C14H16BrN3/c1-3-16-9-12-6-7-17-14(18-12)11-5-4-10(2)13(15)8-11/h4-8,16H,3,9H2,1-2H3
InChIKeyICFZVAVXFKZQSF-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.32
Rot. Bonds4

About N-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine

N-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine (PubChem CID 114015473) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine
PubChem CID114015473
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC NameN-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine
SMILESCCNCc1ccnc(-c2ccc(C)c(Br)c2)n1
InChIInChI=1S/C14H16BrN3/c1-3-16-9-12-6-7-17-14(18-12)11-5-4-10(2)13(15)8-11/h4-8,16H,3,9H2,1-2H3
InChIKeyICFZVAVXFKZQSF-UHFFFAOYSA-N
XLogP3.32
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine (CID 114015473) is N-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine is CCNCc1ccnc(-c2ccc(C)c(Br)c2)n1.
What is the InChIKey of N-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine?
The InChIKey is ICFZVAVXFKZQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c1-3-16-9-12-6-7-17-14(18-12)11-5-4-10(2)13(15)8-11/h4-8,16H,3,9H2,1-2H3.
What are the key properties of N-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine?
N-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine has a molecular weight of 306.21 g/mol, XLogP of 3.32, 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-methylphenyl)pyrimidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 114015473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).