6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine

C28H31N7 — CID 58863796

IUPAC6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
SMILESCN(C)c1cc(Nc2cccc(Cc3ccccc3)c2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C28H31N7/c1-33(2)27-21-25(30-24-12-8-11-23(20-24)19-22-9-4-3-5-10-22)31-28(32-27)35-17-15-34(16-18-35)26-13-6-7-14-29-26/h3-14,20-21H,15-19H2,1-2H3,(H,30,31,32)
InChIKeyOARQHUSVIWIUDK-UHFFFAOYSA-N
MW465.61 g/mol
LogP4.60
Rot. Bonds7

About 6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine

6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine (PubChem CID 58863796) has the molecular formula C28H31N7 and a molecular weight of 465.61 g/mol. Its IUPAC name is 6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
PubChem CID58863796
Molecular FormulaC28H31N7
Molecular Weight465.61 g/mol
Exact Mass465.26
IUPAC Name6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
SMILESCN(C)c1cc(Nc2cccc(Cc3ccccc3)c2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C28H31N7/c1-33(2)27-21-25(30-24-12-8-11-23(20-24)19-22-9-4-3-5-10-22)31-28(32-27)35-17-15-34(16-18-35)26-13-6-7-14-29-26/h3-14,20-21H,15-19H2,1-2H3,(H,30,31,32)
InChIKeyOARQHUSVIWIUDK-UHFFFAOYSA-N
XLogP4.60
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine (CID 58863796) is 6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine is CN(C)c1cc(Nc2cccc(Cc3ccccc3)c2)nc(N2CCN(c3ccccn3)CC2)n1.
What is the InChIKey of 6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine?
The InChIKey is OARQHUSVIWIUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7/c1-33(2)27-21-25(30-24-12-8-11-23(20-24)19-22-9-4-3-5-10-22)31-28(32-27)35-17-15-34(16-18-35)26-13-6-7-14-29-26/h3-14,20-21H,15-19H2,1-2H3,(H,30,31,32).
What are the key properties of 6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine?
6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine has a molecular weight of 465.61 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 58863796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).