6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine

C30H34N6 — CID 22539292

IUPAC6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
SMILESCCN(c1cccc(C)c1)c1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1N
InChIInChI=1S/C30H34N6/c1-3-36(26-16-10-11-23(2)21-26)30-27(31)29(32-22-33-30)35-19-17-34(18-20-35)28(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-16,21-22,28H,3,17-20,31H2,1-2H3
InChIKeyFSMFCXKTBYQOET-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.44
Rot. Bonds7

About 6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine

6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine (PubChem CID 22539292) has the molecular formula C30H34N6 and a molecular weight of 478.64 g/mol. Its IUPAC name is 6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
PubChem CID22539292
Molecular FormulaC30H34N6
Molecular Weight478.64 g/mol
Exact Mass478.28
IUPAC Name6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
SMILESCCN(c1cccc(C)c1)c1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1N
InChIInChI=1S/C30H34N6/c1-3-36(26-16-10-11-23(2)21-26)30-27(31)29(32-22-33-30)35-19-17-34(18-20-35)28(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-16,21-22,28H,3,17-20,31H2,1-2H3
InChIKeyFSMFCXKTBYQOET-UHFFFAOYSA-N
XLogP5.44
TPSA61.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine 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

4-N-ethyl-4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22539284
4-N-ethyl-4-N-(3-methylphenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 22539280
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 22539422
4-N-ethyl-4-N-(3-methylphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22539296
6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine
CID 19136335
6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine
CID 19139714
6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine
CID 19139582
4-N-ethyl-6-imidazol-1-yl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 22539459
6-(2,2-diphenylhydrazinyl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 22539339
4-N,6-N,6-N-triethyl-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22539276
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine
CID 22539819
6-N-benzyl-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22539273

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine (CID 22539292) is 6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine is CCN(c1cccc(C)c1)c1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1N.
What is the InChIKey of 6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine?
The InChIKey is FSMFCXKTBYQOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6/c1-3-36(26-16-10-11-23(2)21-26)30-27(31)29(32-22-33-30)35-19-17-34(18-20-35)28(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-16,21-22,28H,3,17-20,31H2,1-2H3.
What are the key properties of 6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine?
6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine has a molecular weight of 478.64 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22539292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).