5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine

C12H12BrN3 — CID 63873584

IUPAC5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine
SMILESCc1ccc(CNc2ncc(Br)cn2)cc1
InChIInChI=1S/C12H12BrN3/c1-9-2-4-10(5-3-9)6-14-12-15-7-11(13)8-16-12/h2-5,7-8H,6H2,1H3,(H,14,15,16)
InChIKeyQFQQKOHZBCUCAR-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.16
Rot. Bonds3

About 5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine

5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine (PubChem CID 63873584) has the molecular formula C12H12BrN3 and a molecular weight of 278.15 g/mol. Its IUPAC name is 5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine
PubChem CID63873584
Molecular FormulaC12H12BrN3
Molecular Weight278.15 g/mol
Exact Mass277.02
IUPAC Name5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine
SMILESCc1ccc(CNc2ncc(Br)cn2)cc1
InChIInChI=1S/C12H12BrN3/c1-9-2-4-10(5-3-9)6-14-12-15-7-11(13)8-16-12/h2-5,7-8H,6H2,1H3,(H,14,15,16)
InChIKeyQFQQKOHZBCUCAR-UHFFFAOYSA-N
XLogP3.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine (CID 63873584) is 5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine is Cc1ccc(CNc2ncc(Br)cn2)cc1.
What is the InChIKey of 5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine?
The InChIKey is QFQQKOHZBCUCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3/c1-9-2-4-10(5-3-9)6-14-12-15-7-11(13)8-16-12/h2-5,7-8H,6H2,1H3,(H,14,15,16).
What are the key properties of 5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine?
5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine has a molecular weight of 278.15 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 63873584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).