1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea

C34H33ClN4O2 — CID 42720149

IUPAC1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
SMILESCc1ccc(-n2c(C(C)N(CCc3ccccc3)C(=O)Nc3c(C)cccc3C)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C34H33ClN4O2/c1-22-13-16-28(17-14-22)39-32(36-30-21-27(35)15-18-29(30)33(39)40)25(4)38(20-19-26-11-6-5-7-12-26)34(41)37-31-23(2)9-8-10-24(31)3/h5-18,21,25H,19-20H2,1-4H3,(H,37,41)
InChIKeyLYXVIYJYTZLQQM-UHFFFAOYSA-N
MW565.12 g/mol
LogP7.80
Rot. Bonds7

About 1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea

1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea (PubChem CID 42720149) has the molecular formula C34H33ClN4O2 and a molecular weight of 565.12 g/mol. Its IUPAC name is 1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
PubChem CID42720149
Molecular FormulaC34H33ClN4O2
Molecular Weight565.12 g/mol
Exact Mass564.23
IUPAC Name1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
SMILESCc1ccc(-n2c(C(C)N(CCc3ccccc3)C(=O)Nc3c(C)cccc3C)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C34H33ClN4O2/c1-22-13-16-28(17-14-22)39-32(36-30-21-27(35)15-18-29(30)33(39)40)25(4)38(20-19-26-11-6-5-7-12-26)34(41)37-31-23(2)9-8-10-24(31)3/h5-18,21,25H,19-20H2,1-4H3,(H,37,41)
InChIKeyLYXVIYJYTZLQQM-UHFFFAOYSA-N
XLogP7.80
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.12
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)-1-propylurea
CID 3536960
1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
CID 42715795
3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea
CID 4041071
N-benzyl-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]furan-2-carboxamide
CID 42720138
3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
CID 42718682
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42723267
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylnaphthalene-1-carboxamide
CID 42720060
1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-1-(2-phenylethyl)urea
CID 42720705
2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide
CID 5108411
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-methyl-N-propylbutanamide
CID 42720107
3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea
CID 4553734
N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide
CID 4237353

Frequently Asked Questions

What is the IUPAC name of 1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea?
The IUPAC name of 1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea (CID 42720149) is 1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea.
What is the SMILES notation for 1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea?
The canonical SMILES for 1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea is Cc1ccc(-n2c(C(C)N(CCc3ccccc3)C(=O)Nc3c(C)cccc3C)nc3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea?
The InChIKey is LYXVIYJYTZLQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4O2/c1-22-13-16-28(17-14-22)39-32(36-30-21-27(35)15-18-29(30)33(39)40)25(4)38(20-19-26-11-6-5-7-12-26)34(41)37-31-23(2)9-8-10-24(31)3/h5-18,21,25H,19-20H2,1-4H3,(H,37,41).
What are the key properties of 1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea?
1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea has a molecular weight of 565.12 g/mol, XLogP of 7.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 42720149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).