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

C28H29FN4O2 — CID 3958246

IUPAC1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
SMILESCCCCN(C(=O)Nc1cccc(F)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C28H29FN4O2/c1-4-5-17-32(28(35)30-22-13-10-12-21(29)18-22)20(3)26-31-24-15-8-7-14-23(24)27(34)33(26)25-16-9-6-11-19(25)2/h6-16,18,20H,4-5,17H2,1-3H3,(H,30,35)
InChIKeySEAPDMLZZCLQBV-UHFFFAOYSA-N
MW472.56 g/mol
LogP6.23
Rot. Bonds7

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

1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea (PubChem CID 3958246) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
PubChem CID3958246
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
SMILESCCCCN(C(=O)Nc1cccc(F)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C28H29FN4O2/c1-4-5-17-32(28(35)30-22-13-10-12-21(29)18-22)20(3)26-31-24-15-8-7-14-23(24)27(34)33(26)25-16-9-6-11-19(25)2/h6-16,18,20H,4-5,17H2,1-3H3,(H,30,35)
InChIKeySEAPDMLZZCLQBV-UHFFFAOYSA-N
XLogP6.23
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 56.23
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
1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea
CID 42728881
3-(2-methylphenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
CID 42718560
1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methylphenyl)-1-propylurea
CID 3540139
N-butyl-2-methyl-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42718979
3-(3-chlorophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42720531
1-butyl-3-(3-methylphenyl)-1-[(1R)-1-(4-oxo-3-propylquinazolin-2-yl)ethyl]urea
CID 7301354
1-butyl-3-(4-ethylphenyl)-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea
CID 42715572
1-ethyl-3-(2-methylphenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42718248
1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea
CID 42715522
3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42720618
1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea
CID 4007420

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?
The IUPAC name of 1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea (CID 3958246) is 1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea.
What is the SMILES notation for 1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?
The canonical SMILES for 1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea is CCCCN(C(=O)Nc1cccc(F)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1C.
What is the InChIKey of 1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?
The InChIKey is SEAPDMLZZCLQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-4-5-17-32(28(35)30-22-13-10-12-21(29)18-22)20(3)26-31-24-15-8-7-14-23(24)27(34)33(26)25-16-9-6-11-19(25)2/h6-16,18,20H,4-5,17H2,1-3H3,(H,30,35).
What are the key properties of 1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?
1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea has a molecular weight of 472.56 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea is sourced from PubChem (CID 3958246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).