1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea

C30H34N4O2 — CID 4007420

IUPAC1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea
SMILESCCCCN(C(=O)Nc1ccccc1C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C30H34N4O2/c1-6-7-18-33(30(36)32-26-14-10-8-12-21(26)3)23(5)28-31-27-15-11-9-13-25(27)29(35)34(28)24-17-16-20(2)22(4)19-24/h8-17,19,23H,6-7,18H2,1-5H3,(H,32,36)
InChIKeyPCSIKRITECGSDE-UHFFFAOYSA-N
MW482.63 g/mol
LogP6.71
Rot. Bonds7

About 1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea

1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea (PubChem CID 4007420) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea
PubChem CID4007420
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC Name1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea
SMILESCCCCN(C(=O)Nc1ccccc1C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C30H34N4O2/c1-6-7-18-33(30(36)32-26-14-10-8-12-21(26)3)23(5)28-31-27-15-11-9-13-25(27)29(35)34(28)24-17-16-20(2)22(4)19-24/h8-17,19,23H,6-7,18H2,1-5H3,(H,32,36)
InChIKeyPCSIKRITECGSDE-UHFFFAOYSA-N
XLogP6.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-3-(2-methylphenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42718557
3-(2-methylphenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
CID 42718560
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethyl-3-(2-methylphenyl)urea
CID 4301001
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea
CID 3903105
1-butyl-3-(2-methylphenyl)-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
CID 42716190
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide
CID 42719458
3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42719714
3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 3494678
3-(2-methylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea
CID 42718299
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide
CID 42719459
1-ethyl-3-(2-methylphenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42718248
1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)-1-propylurea
CID 3536960

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea (CID 4007420) is 1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea is CCCCN(C(=O)Nc1ccccc1C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1.
What is the InChIKey of 1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea?
The InChIKey is PCSIKRITECGSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-6-7-18-33(30(36)32-26-14-10-8-12-21(26)3)23(5)28-31-27-15-11-9-13-25(27)29(35)34(28)24-17-16-20(2)22(4)19-24/h8-17,19,23H,6-7,18H2,1-5H3,(H,32,36).
What are the key properties of 1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea?
1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea has a molecular weight of 482.63 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 4007420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).