1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea

C33H31FN4O2 — CID 42713676

IUPAC1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea
SMILESCCC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N(CCc1ccccc1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C33H31FN4O2/c1-2-30(31-36-29-19-10-9-18-28(29)32(39)38(31)23-25-14-7-4-8-15-25)37(21-20-24-12-5-3-6-13-24)33(40)35-27-17-11-16-26(34)22-27/h3-19,22,30H,2,20-21,23H2,1H3,(H,35,40)
InChIKeyWEJIRDPZRIVHKT-UHFFFAOYSA-N
MW534.64 g/mol
LogP6.81
Rot. Bonds9

About 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea

1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea (PubChem CID 42713676) has the molecular formula C33H31FN4O2 and a molecular weight of 534.64 g/mol. Its IUPAC name is 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea
PubChem CID42713676
Molecular FormulaC33H31FN4O2
Molecular Weight534.64 g/mol
Exact Mass534.24
IUPAC Name1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea
SMILESCCC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N(CCc1ccccc1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C33H31FN4O2/c1-2-30(31-36-29-19-10-9-18-28(29)32(39)38(31)23-25-14-7-4-8-15-25)37(21-20-24-12-5-3-6-13-24)33(40)35-27-17-11-16-26(34)22-27/h3-19,22,30H,2,20-21,23H2,1H3,(H,35,40)
InChIKeyWEJIRDPZRIVHKT-UHFFFAOYSA-N
XLogP6.81
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea with MolForge

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Related Compounds

1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea
CID 42715208
1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea
CID 3988443
1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]-3-naphthalen-1-yl-1-(2-phenylethyl)urea
CID 4025783
3-(3-methoxyphenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
CID 3412674
3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
CID 42721067
3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42714472
3-(2-methylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
CID 42718685
3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42714465
3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
CID 42718682
1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
CID 42715795
1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
CID 42717545
1-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-methylphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42715540

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea?
The IUPAC name of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea (CID 42713676) is 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea.
What is the SMILES notation for 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea?
The canonical SMILES for 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea is CCC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N(CCc1ccccc1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea?
The InChIKey is WEJIRDPZRIVHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O2/c1-2-30(31-36-29-19-10-9-18-28(29)32(39)38(31)23-25-14-7-4-8-15-25)37(21-20-24-12-5-3-6-13-24)33(40)35-27-17-11-16-26(34)22-27/h3-19,22,30H,2,20-21,23H2,1H3,(H,35,40).
What are the key properties of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea?
1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea has a molecular weight of 534.64 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 42713676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).