N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline

C31H29N3O4 — CID 67716628

IUPACN-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline
SMILESCOc1ccc(-c2nc(CN(c3ccccc3)c3ccccc3)nc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C31H29N3O4/c1-35-26-16-15-21(17-27(26)36-2)31-24-18-28(37-3)29(38-4)19-25(24)32-30(33-31)20-34(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-19H,20H2,1-4H3
InChIKeyAOCIKYWWWJITMH-UHFFFAOYSA-N
MW507.59 g/mol
LogP6.67
Rot. Bonds9

About N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline

N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline (PubChem CID 67716628) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline.

Molecular Properties

Compound NameN-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline
PubChem CID67716628
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC NameN-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline
SMILESCOc1ccc(-c2nc(CN(c3ccccc3)c3ccccc3)nc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C31H29N3O4/c1-35-26-16-15-21(17-27(26)36-2)31-24-18-28(37-3)29(38-4)19-25(24)32-30(33-31)20-34(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-19H,20H2,1-4H3
InChIKeyAOCIKYWWWJITMH-UHFFFAOYSA-N
XLogP6.67
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline?
The IUPAC name of N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline (CID 67716628) is N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline.
What is the SMILES notation for N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline?
The canonical SMILES for N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline is COc1ccc(-c2nc(CN(c3ccccc3)c3ccccc3)nc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline?
The InChIKey is AOCIKYWWWJITMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-35-26-16-15-21(17-27(26)36-2)31-24-18-28(37-3)29(38-4)19-25(24)32-30(33-31)20-34(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-19H,20H2,1-4H3.
What are the key properties of N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline?
N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline has a molecular weight of 507.59 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]methyl]-N-phenylaniline is sourced from PubChem (CID 67716628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).