methyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate

C31H38N4O2 — CID 25112467

IUPACmethyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N=C(N(C)CCCCCN(C)C)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H38N4O2/c1-33(2)21-11-6-12-22-34(3)31-32-28-16-10-9-15-27(28)29(23-30(36)37-4)35(31)26-19-17-25(18-20-26)24-13-7-5-8-14-24/h5,7-10,13-20,29H,6,11-12,21-23H2,1-4H3
InChIKeyWSNHBKIWKNYYGN-UHFFFAOYSA-N
MW498.67 g/mol
LogP6.13
Rot. Bonds10

About methyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate

methyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate (PubChem CID 25112467) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is methyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate
PubChem CID25112467
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC Namemethyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N=C(N(C)CCCCCN(C)C)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H38N4O2/c1-33(2)21-11-6-12-22-34(3)31-32-28-16-10-9-15-27(28)29(23-30(36)37-4)35(31)26-19-17-25(18-20-26)24-13-7-5-8-14-24/h5,7-10,13-20,29H,6,11-12,21-23H2,1-4H3
InChIKeyWSNHBKIWKNYYGN-UHFFFAOYSA-N
XLogP6.13
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate (CID 25112467) is methyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate is COC(=O)CC1c2ccccc2N=C(N(C)CCCCCN(C)C)N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate?
The InChIKey is WSNHBKIWKNYYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-33(2)21-11-6-12-22-34(3)31-32-28-16-10-9-15-27(28)29(23-30(36)37-4)35(31)26-19-17-25(18-20-26)24-13-7-5-8-14-24/h5,7-10,13-20,29H,6,11-12,21-23H2,1-4H3.
What are the key properties of methyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate?
methyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate has a molecular weight of 498.67 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate is sourced from PubChem (CID 25112467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).