6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

C29H30N6O — CID 44532065

IUPAC6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESCN(C)CCCn1cncc1-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIInChI=1S/C29H30N6O/c1-34(2)15-6-16-35-21-30-18-28(35)23-9-14-27-26(17-23)29(32-20-31-27)33-24-10-12-25(13-11-24)36-19-22-7-4-3-5-8-22/h3-5,7-14,17-18,20-21H,6,15-16,19H2,1-2H3,(H,31,32,33)
InChIKeyJZIFBNNTOBNLDZ-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.77
Rot. Bonds10

About 6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (PubChem CID 44532065) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
PubChem CID44532065
Molecular FormulaC29H30N6O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESCN(C)CCCn1cncc1-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIInChI=1S/C29H30N6O/c1-34(2)15-6-16-35-21-30-18-28(35)23-9-14-27-26(17-23)29(32-20-31-27)33-24-10-12-25(13-11-24)36-19-22-7-4-3-5-8-22/h3-5,7-14,17-18,20-21H,6,15-16,19H2,1-2H3,(H,31,32,33)
InChIKeyJZIFBNNTOBNLDZ-UHFFFAOYSA-N
XLogP5.77
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The IUPAC name of 6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (CID 44532065) is 6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is CN(C)CCCn1cncc1-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1.
What is the InChIKey of 6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The InChIKey is JZIFBNNTOBNLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O/c1-34(2)15-6-16-35-21-30-18-28(35)23-9-14-27-26(17-23)29(32-20-31-27)33-24-10-12-25(13-11-24)36-19-22-7-4-3-5-8-22/h3-5,7-14,17-18,20-21H,6,15-16,19H2,1-2H3,(H,31,32,33).
What are the key properties of 6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine has a molecular weight of 478.60 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 44532065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).