N-(4-methylbenzyl)-(2-pyrimidyl)amine

C12H13N3 — CID 462457

IUPACN-[(4-methylphenyl)methyl]pyrimidin-2-amine
SMILESCC1=CC=C(C=C1)CNC2=NC=CC=N2
InChIInChI=1S/C12H13N3/c1-10-3-5-11(6-4-10)9-15-12-13-7-2-8-14-12/h2-8H,9H2,1H3,(H,13,14,15)
InChIKeyPWEWIMDHNMYHKP-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.40
Rot. Bonds3

About N-(4-methylbenzyl)-(2-pyrimidyl)amine

N-(4-methylbenzyl)-(2-pyrimidyl)amine (PubChem CID 462457) has the molecular formula C12H13N3 and a molecular weight of 199.25 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-methylbenzyl)-(2-pyrimidyl)amine
PubChem CID462457
Molecular FormulaC12H13N3
Molecular Weight199.25 g/mol
Exact Mass199.11
IUPAC NameN-[(4-methylphenyl)methyl]pyrimidin-2-amine
SMILESCC1=CC=C(C=C1)CNC2=NC=CC=N2
InChIInChI=1S/C12H13N3/c1-10-3-5-11(6-4-10)9-15-12-13-7-2-8-14-12/h2-8H,9H2,1H3,(H,13,14,15)
InChIKeyPWEWIMDHNMYHKP-UHFFFAOYSA-N
XLogP2.40
TPSA37.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity170

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4-methylbenzyl)-(2-pyrimidyl)amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Benzylamino)pyridine
CID 23362
Msx-122
CID 11687907
4-Phenylpyrimidine
CID 18923
2-Amino-4-phenylpyrimidine
CID 598777
5-Phenyl-2,4-pyrimidinediamine
CID 134761
2-Pyridinamine, 4-methyl-N-(phenylmethyl)-
CID 83053
5-(Phenylethynyl)pyrimidine
CID 4074142
4-[(E)-2-phenylethenyl]pyrimidin-2-amine
CID 46911068
5-Methyl-4-phenylpyrimidin-2-amine
CID 317238
4-(4-Phenylphenyl)pyrimidine
CID 817541
4-(Pyridin-3-yl)pyrimidin-2-amine
CID 12450582
N-benzylpyrimidin-5-amine
CID 819920

Frequently Asked Questions

What is the IUPAC name of N-(4-methylbenzyl)-(2-pyrimidyl)amine?
The IUPAC name of N-(4-methylbenzyl)-(2-pyrimidyl)amine (CID 462457) is N-[(4-methylphenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for N-(4-methylbenzyl)-(2-pyrimidyl)amine?
The canonical SMILES for N-(4-methylbenzyl)-(2-pyrimidyl)amine is CC1=CC=C(C=C1)CNC2=NC=CC=N2.
What is the InChIKey of N-(4-methylbenzyl)-(2-pyrimidyl)amine?
The InChIKey is PWEWIMDHNMYHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-10-3-5-11(6-4-10)9-15-12-13-7-2-8-14-12/h2-8H,9H2,1H3,(H,13,14,15).
What are the key properties of N-(4-methylbenzyl)-(2-pyrimidyl)amine?
N-(4-methylbenzyl)-(2-pyrimidyl)amine has a molecular weight of 199.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylbenzyl)-(2-pyrimidyl)amine is sourced from PubChem (CID 462457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).