3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea

C27H27ClN4O3 — CID 42722815

IUPAC3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccccc1OC)N(CC)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN4O3/c1-4-22(31(5-2)27(34)29-19-16-14-18(28)15-17-19)25-30-21-11-7-6-10-20(21)26(33)32(25)23-12-8-9-13-24(23)35-3/h6-17,22H,4-5H2,1-3H3,(H,29,34)
InChIKeyOMFMJKIGKLXUNS-UHFFFAOYSA-N
MW490.99 g/mol
LogP6.05
Rot. Bonds7

About 3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea

3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea (PubChem CID 42722815) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
PubChem CID42722815
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Name3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccccc1OC)N(CC)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN4O3/c1-4-22(31(5-2)27(34)29-19-16-14-18(28)15-17-19)25-30-21-11-7-6-10-20(21)26(33)32(25)23-12-8-9-13-24(23)35-3/h6-17,22H,4-5H2,1-3H3,(H,29,34)
InChIKeyOMFMJKIGKLXUNS-UHFFFAOYSA-N
XLogP6.05
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea
CID 42723161
3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea
CID 42723164
1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea
CID 42723154
3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42723210
2-chloro-N-ethyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42723020
3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea
CID 42720263
1-butyl-3-(2-methoxyphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 4573937
N-ethyl-4-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42723018
3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea
CID 42723153
N,4-diethyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42723044
3-(2,3-dichlorophenyl)-1-(furan-2-ylmethyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 42723191
1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3432185

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?
The IUPAC name of 3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea (CID 42722815) is 3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea is CCC(c1nc2ccccc2c(=O)n1-c1ccccc1OC)N(CC)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?
The InChIKey is OMFMJKIGKLXUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-4-22(31(5-2)27(34)29-19-16-14-18(28)15-17-19)25-30-21-11-7-6-10-20(21)26(33)32(25)23-12-8-9-13-24(23)35-3/h6-17,22H,4-5H2,1-3H3,(H,29,34).
What are the key properties of 3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?
3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea has a molecular weight of 490.99 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea is sourced from PubChem (CID 42722815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).