6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine

C35H36N6 — CID 19136335

IUPAC6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine
SMILESNc1c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H36N6/c36-32-34(37-27-38-35(32)41(25-28-13-5-1-6-14-28)26-29-15-7-2-8-16-29)40-23-21-39(22-24-40)33(30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,27,33H,21-26,36H2
InChIKeyRGPYZEUGHHGNFD-UHFFFAOYSA-N
MW540.72 g/mol
LogP6.18
Rot. Bonds9

About 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine

6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine (PubChem CID 19136335) has the molecular formula C35H36N6 and a molecular weight of 540.72 g/mol. Its IUPAC name is 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine
PubChem CID19136335
Molecular FormulaC35H36N6
Molecular Weight540.72 g/mol
Exact Mass540.30
IUPAC Name6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine
SMILESNc1c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H36N6/c36-32-34(37-27-38-35(32)41(25-28-13-5-1-6-14-28)26-29-15-7-2-8-16-29)40-23-21-39(22-24-40)33(30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,27,33H,21-26,36H2
InChIKeyRGPYZEUGHHGNFD-UHFFFAOYSA-N
XLogP6.18
TPSA61.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine?
The IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine (CID 19136335) is 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine is Nc1c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)ncnc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine?
The InChIKey is RGPYZEUGHHGNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6/c36-32-34(37-27-38-35(32)41(25-28-13-5-1-6-14-28)26-29-15-7-2-8-16-29)40-23-21-39(22-24-40)33(30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,27,33H,21-26,36H2.
What are the key properties of 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine?
6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine has a molecular weight of 540.72 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine is sourced from PubChem (CID 19136335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).