4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine

C27H31N9 — CID 118031494

IUPAC4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine
SMILESCN(C)Cc1cccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)c1
InChIInChI=1S/C27H31N9/c1-34(2)19-22-9-6-10-24(16-22)32-25-30-20-31-27(33-25)36-13-11-35(12-14-36)26-28-17-23(18-29-26)15-21-7-4-3-5-8-21/h3-10,16-18,20H,11-15,19H2,1-2H3,(H,30,31,32,33)
InChIKeyIUDDGSMHXPLJIA-UHFFFAOYSA-N
MW481.61 g/mol
LogP3.38
Rot. Bonds8

About 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine (PubChem CID 118031494) has the molecular formula C27H31N9 and a molecular weight of 481.61 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine
PubChem CID118031494
Molecular FormulaC27H31N9
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine
SMILESCN(C)Cc1cccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)c1
InChIInChI=1S/C27H31N9/c1-34(2)19-22-9-6-10-24(16-22)32-25-30-20-31-27(33-25)36-13-11-35(12-14-36)26-28-17-23(18-29-26)15-21-7-4-3-5-8-21/h3-10,16-18,20H,11-15,19H2,1-2H3,(H,30,31,32,33)
InChIKeyIUDDGSMHXPLJIA-UHFFFAOYSA-N
XLogP3.38
TPSA86.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine 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-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine (CID 118031494) is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine is CN(C)Cc1cccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)c1.
What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine?
The InChIKey is IUDDGSMHXPLJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9/c1-34(2)19-22-9-6-10-24(16-22)32-25-30-20-31-27(33-25)36-13-11-35(12-14-36)26-28-17-23(18-29-26)15-21-7-4-3-5-8-21/h3-10,16-18,20H,11-15,19H2,1-2H3,(H,30,31,32,33).
What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine?
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine has a molecular weight of 481.61 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118031494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).