1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea

C26H31ClN4O2 — CID 42717134

IUPAC1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea
SMILESCCN(C(=O)NC1CCCCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1C
InChIInChI=1S/C26H31ClN4O2/c1-4-30(26(33)28-20-10-6-5-7-11-20)18(3)24-29-22-13-9-8-12-21(22)25(32)31(24)23-15-14-19(27)16-17(23)2/h8-9,12-16,18,20H,4-7,10-11H2,1-3H3,(H,28,33)
InChIKeySWJJZLUOJAKZCB-UHFFFAOYSA-N
MW467.01 g/mol
LogP5.77
Rot. Bonds5

About 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea

1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea (PubChem CID 42717134) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea.

Molecular Properties

Compound Name1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea
PubChem CID42717134
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC Name1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea
SMILESCCN(C(=O)NC1CCCCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1C
InChIInChI=1S/C26H31ClN4O2/c1-4-30(26(33)28-20-10-6-5-7-11-20)18(3)24-29-22-13-9-8-12-21(22)25(32)31(24)23-15-14-19(27)16-17(23)2/h8-9,12-16,18,20H,4-7,10-11H2,1-3H3,(H,28,33)
InChIKeySWJJZLUOJAKZCB-UHFFFAOYSA-N
XLogP5.77
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea with MolForge

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Related Compounds

3-cyclohexyl-1-ethyl-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42722030
N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-methylpropanamide
CID 42716809
3-cyclohexyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
CID 42720179
N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylcyclopropanecarboxamide
CID 42720251
N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclopentyl-N-methylpropanamide
CID 42717743
N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylpentanamide
CID 42717446
3-cyclohexyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea
CID 42718297
N-butyl-2,4-dichloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 4553731
4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 4032184
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-methylpropanamide
CID 42719958
3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea
CID 42720263
3-(3-chlorophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42720531

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea?
The IUPAC name of 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea (CID 42717134) is 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea.
What is the SMILES notation for 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea?
The canonical SMILES for 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea is CCN(C(=O)NC1CCCCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1C.
What is the InChIKey of 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea?
The InChIKey is SWJJZLUOJAKZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-4-30(26(33)28-20-10-6-5-7-11-20)18(3)24-29-22-13-9-8-12-21(22)25(32)31(24)23-15-14-19(27)16-17(23)2/h8-9,12-16,18,20H,4-7,10-11H2,1-3H3,(H,28,33).
What are the key properties of 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea?
1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea has a molecular weight of 467.01 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-ethylurea is sourced from PubChem (CID 42717134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).