4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

C17H24N6 — CID 45257134

IUPAC4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCc1cccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)c1
InChIInChI=1S/C17H24N6/c1-13-4-3-5-14(10-13)12-19-15-11-16(21-17(18)20-15)23-8-6-22(2)7-9-23/h3-5,10-11H,6-9,12H2,1-2H3,(H3,18,19,20,21)
InChIKeyWKSSLPPMNOSQSW-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.73
Rot. Bonds4

About 4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine (PubChem CID 45257134) has the molecular formula C17H24N6 and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
PubChem CID45257134
Molecular FormulaC17H24N6
Molecular Weight312.42 g/mol
Exact Mass312.21
IUPAC Name4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCc1cccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)c1
InChIInChI=1S/C17H24N6/c1-13-4-3-5-14(10-13)12-19-15-11-16(21-17(18)20-15)23-8-6-22(2)7-9-23/h3-5,10-11H,6-9,12H2,1-2H3,(H3,18,19,20,21)
InChIKeyWKSSLPPMNOSQSW-UHFFFAOYSA-N
XLogP1.73
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine 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 4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine (CID 45257134) is 4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine is Cc1cccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)c1.
What is the InChIKey of 4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The InChIKey is WKSSLPPMNOSQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6/c1-13-4-3-5-14(10-13)12-19-15-11-16(21-17(18)20-15)23-8-6-22(2)7-9-23/h3-5,10-11H,6-9,12H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine has a molecular weight of 312.42 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 45257134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).