3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea

C28H35FN4O2 — CID 42718302

IUPAC3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
SMILESCCCCCN(C(=O)NC1CCCCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C28H35FN4O2/c1-3-4-10-19-32(28(35)30-22-11-6-5-7-12-22)20(2)26-31-25-14-9-8-13-24(25)27(34)33(26)23-17-15-21(29)16-18-23/h8-9,13-18,20,22H,3-7,10-12,19H2,1-2H3,(H,30,35)
InChIKeyMEEZQZRYZYZUBG-UHFFFAOYSA-N
MW478.61 g/mol
LogP6.12
Rot. Bonds8

About 3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea

3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea (PubChem CID 42718302) has the molecular formula C28H35FN4O2 and a molecular weight of 478.61 g/mol. Its IUPAC name is 3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea.

Molecular Properties

Compound Name3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
PubChem CID42718302
Molecular FormulaC28H35FN4O2
Molecular Weight478.61 g/mol
Exact Mass478.27
IUPAC Name3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
SMILESCCCCCN(C(=O)NC1CCCCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C28H35FN4O2/c1-3-4-10-19-32(28(35)30-22-11-6-5-7-12-22)20(2)26-31-25-14-9-8-13-24(25)27(34)33(26)23-17-15-21(29)16-18-23/h8-9,13-18,20,22H,3-7,10-12,19H2,1-2H3,(H,30,35)
InChIKeyMEEZQZRYZYZUBG-UHFFFAOYSA-N
XLogP6.12
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide
CID 42716388
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-2-methylpropanamide
CID 42716380
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylheptanamide
CID 42716390
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-cyclohexyl-1-propylurea
CID 5226088
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylcyclopentanecarboxamide
CID 42721516
3-cyclohexyl-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-1-hexylurea
CID 42713137
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide
CID 3906979
3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
CID 42721888
3-cyclohexyl-1-ethyl-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42722030
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
CID 42716458
N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
CID 42716087
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide
CID 42715589

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea?
The IUPAC name of 3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea (CID 42718302) is 3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea.
What is the SMILES notation for 3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea?
The canonical SMILES for 3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea is CCCCCN(C(=O)NC1CCCCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea?
The InChIKey is MEEZQZRYZYZUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O2/c1-3-4-10-19-32(28(35)30-22-11-6-5-7-12-22)20(2)26-31-25-14-9-8-13-24(25)27(34)33(26)23-17-15-21(29)16-18-23/h8-9,13-18,20,22H,3-7,10-12,19H2,1-2H3,(H,30,35).
What are the key properties of 3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea?
3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea has a molecular weight of 478.61 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea is sourced from PubChem (CID 42718302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).