6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine

C30H26Cl2N6 — CID 118916079

IUPAC6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESClc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(c5ncccn5)CC4)c3c2)cc1
InChIInChI=1S/C30H26Cl2N6/c31-23-7-2-20(3-8-23)28(21-4-9-24(32)10-5-21)22-6-11-27-26(18-22)29(36-19-35-27)37-25-12-16-38(17-13-25)30-33-14-1-15-34-30/h1-11,14-15,18-19,25,28H,12-13,16-17H2,(H,35,36,37)
InChIKeyNTFFINIQPLPSNO-UHFFFAOYSA-N
MW541.49 g/mol
LogP6.99
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine

6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 118916079) has the molecular formula C30H26Cl2N6 and a molecular weight of 541.49 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine
PubChem CID118916079
Molecular FormulaC30H26Cl2N6
Molecular Weight541.49 g/mol
Exact Mass540.16
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESClc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(c5ncccn5)CC4)c3c2)cc1
InChIInChI=1S/C30H26Cl2N6/c31-23-7-2-20(3-8-23)28(21-4-9-24(32)10-5-21)22-6-11-27-26(18-22)29(36-19-35-27)37-25-12-16-38(17-13-25)30-33-14-1-15-34-30/h1-11,14-15,18-19,25,28H,12-13,16-17H2,(H,35,36,37)
InChIKeyNTFFINIQPLPSNO-UHFFFAOYSA-N
XLogP6.99
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine (CID 118916079) is 6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine is Clc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(c5ncccn5)CC4)c3c2)cc1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is NTFFINIQPLPSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N6/c31-23-7-2-20(3-8-23)28(21-4-9-24(32)10-5-21)22-6-11-27-26(18-22)29(36-19-35-27)37-25-12-16-38(17-13-25)30-33-14-1-15-34-30/h1-11,14-15,18-19,25,28H,12-13,16-17H2,(H,35,36,37).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 541.49 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 118916079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).