(2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate

C32H29N5O2 — CID 69065420

IUPAC(2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate
SMILESCc1cccc(C)c1OC(=O)N(c1ccncn1)c1cccc(-c2ccccc2)c1Nc1ccccc1CN
InChIInChI=1S/C32H29N5O2/c1-22-10-8-11-23(2)31(22)39-32(38)37(29-18-19-34-21-35-29)28-17-9-15-26(24-12-4-3-5-13-24)30(28)36-27-16-7-6-14-25(27)20-33/h3-19,21,36H,20,33H2,1-2H3
InChIKeyNMWVFWDUVTYTTH-UHFFFAOYSA-N
MW515.62 g/mol
LogP7.30
Rot. Bonds7

About (2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate

(2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate (PubChem CID 69065420) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate
PubChem CID69065420
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC Name(2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate
SMILESCc1cccc(C)c1OC(=O)N(c1ccncn1)c1cccc(-c2ccccc2)c1Nc1ccccc1CN
InChIInChI=1S/C32H29N5O2/c1-22-10-8-11-23(2)31(22)39-32(38)37(29-18-19-34-21-35-29)28-17-9-15-26(24-12-4-3-5-13-24)30(28)36-27-16-7-6-14-25(27)20-33/h3-19,21,36H,20,33H2,1-2H3
InChIKeyNMWVFWDUVTYTTH-UHFFFAOYSA-N
XLogP7.30
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate?
The IUPAC name of (2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate (CID 69065420) is (2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate is Cc1cccc(C)c1OC(=O)N(c1ccncn1)c1cccc(-c2ccccc2)c1Nc1ccccc1CN.
What is the InChIKey of (2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate?
The InChIKey is NMWVFWDUVTYTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2/c1-22-10-8-11-23(2)31(22)39-32(38)37(29-18-19-34-21-35-29)28-17-9-15-26(24-12-4-3-5-13-24)30(28)36-27-16-7-6-14-25(27)20-33/h3-19,21,36H,20,33H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate?
(2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate has a molecular weight of 515.62 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-[2-[2-(aminomethyl)anilino]-3-phenylphenyl]-N-pyrimidin-4-ylcarbamate is sourced from PubChem (CID 69065420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).