6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine

C24H30N6 — CID 174775657

IUPAC6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCc1cc(C)cc(-c2cc(NCc3ccc(N4CCN(C)CC4)cc3)nc(N)n2)c1
InChIInChI=1S/C24H30N6/c1-17-12-18(2)14-20(13-17)22-15-23(28-24(25)27-22)26-16-19-4-6-21(7-5-19)30-10-8-29(3)9-11-30/h4-7,12-15H,8-11,16H2,1-3H3,(H3,25,26,27,28)
InChIKeyJTWBVBHYPGOAPS-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.71
Rot. Bonds5

About 6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine

6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 174775657) has the molecular formula C24H30N6 and a molecular weight of 402.55 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID174775657
Molecular FormulaC24H30N6
Molecular Weight402.55 g/mol
Exact Mass402.25
IUPAC Name6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCc1cc(C)cc(-c2cc(NCc3ccc(N4CCN(C)CC4)cc3)nc(N)n2)c1
InChIInChI=1S/C24H30N6/c1-17-12-18(2)14-20(13-17)22-15-23(28-24(25)27-22)26-16-19-4-6-21(7-5-19)30-10-8-29(3)9-11-30/h4-7,12-15H,8-11,16H2,1-3H3,(H3,25,26,27,28)
InChIKeyJTWBVBHYPGOAPS-UHFFFAOYSA-N
XLogP3.71
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine (CID 174775657) is 6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine is Cc1cc(C)cc(-c2cc(NCc3ccc(N4CCN(C)CC4)cc3)nc(N)n2)c1.
What is the InChIKey of 6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is JTWBVBHYPGOAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6/c1-17-12-18(2)14-20(13-17)22-15-23(28-24(25)27-22)26-16-19-4-6-21(7-5-19)30-10-8-29(3)9-11-30/h4-7,12-15H,8-11,16H2,1-3H3,(H3,25,26,27,28).
What are the key properties of 6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine?
6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 402.55 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 174775657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).