N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine

C28H29N5 — CID 25070790

IUPACN-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine
SMILESc1ccc(CN2CCN(c3cc(NC(c4ccccc4)c4ccccc4)ncn3)CC2)cc1
InChIInChI=1S/C28H29N5/c1-4-10-23(11-5-1)21-32-16-18-33(19-17-32)27-20-26(29-22-30-27)31-28(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,20,22,28H,16-19,21H2,(H,29,30,31)
InChIKeyUFJSUTSXGGZRLO-UHFFFAOYSA-N
MW435.58 g/mol
LogP5.00
Rot. Bonds7

About N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine

N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 25070790) has the molecular formula C28H29N5 and a molecular weight of 435.58 g/mol. Its IUPAC name is N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID25070790
Molecular FormulaC28H29N5
Molecular Weight435.58 g/mol
Exact Mass435.24
IUPAC NameN-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine
SMILESc1ccc(CN2CCN(c3cc(NC(c4ccccc4)c4ccccc4)ncn3)CC2)cc1
InChIInChI=1S/C28H29N5/c1-4-10-23(11-5-1)21-32-16-18-33(19-17-32)27-20-26(29-22-30-27)31-28(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,20,22,28H,16-19,21H2,(H,29,30,31)
InChIKeyUFJSUTSXGGZRLO-UHFFFAOYSA-N
XLogP5.00
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine (CID 25070790) is N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine is c1ccc(CN2CCN(c3cc(NC(c4ccccc4)c4ccccc4)ncn3)CC2)cc1.
What is the InChIKey of N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is UFJSUTSXGGZRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5/c1-4-10-23(11-5-1)21-32-16-18-33(19-17-32)27-20-26(29-22-30-27)31-28(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,20,22,28H,16-19,21H2,(H,29,30,31).
What are the key properties of N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine?
N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 435.58 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 25070790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).