3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea

C30H34ClFN4O2 — CID 3430612

IUPAC3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
SMILESCCCN(C(=O)NC12CC3CC(CC(C3)C1)C2)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C30H34ClFN4O2/c1-3-10-35(29(38)34-30-15-19-11-20(16-30)13-21(12-19)17-30)18(2)27-33-26-7-5-4-6-23(26)28(37)36(27)22-8-9-25(32)24(31)14-22/h4-9,14,18-21H,3,10-13,15-17H2,1-2H3,(H,34,38)
InChIKeyCIRMQVCPKCHAQE-UHFFFAOYSA-N
MW537.08 g/mol
LogP6.63
Rot. Bonds6

About 3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea

3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea (PubChem CID 3430612) has the molecular formula C30H34ClFN4O2 and a molecular weight of 537.08 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea.

Molecular Properties

Compound Name3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
PubChem CID3430612
Molecular FormulaC30H34ClFN4O2
Molecular Weight537.08 g/mol
Exact Mass536.24
IUPAC Name3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
SMILESCCCN(C(=O)NC12CC3CC(CC(C3)C1)C2)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C30H34ClFN4O2/c1-3-10-35(29(38)34-30-15-19-11-20(16-30)13-21(12-19)17-30)18(2)27-33-26-7-5-4-6-23(26)28(37)36(27)22-8-9-25(32)24(31)14-22/h4-9,14,18-21H,3,10-13,15-17H2,1-2H3,(H,34,38)
InChIKeyCIRMQVCPKCHAQE-UHFFFAOYSA-N
XLogP6.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.08
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea with MolForge

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Related Compounds

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide
CID 42717349
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide
CID 42717344
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclopentyl-N-propylpropanamide
CID 42717337
3-(1-adamantyl)-1-butyl-1-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]urea
CID 5006831
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3,3-dimethylbutanamide
CID 42717317
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide
CID 42721196
3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42717526
(E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 42717378
N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide
CID 42721209
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 42721216
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide
CID 42721247
2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide
CID 42721138

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
The IUPAC name of 3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea (CID 3430612) is 3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea.
What is the SMILES notation for 3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
The canonical SMILES for 3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea is CCCN(C(=O)NC12CC3CC(CC(C3)C1)C2)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
The InChIKey is CIRMQVCPKCHAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN4O2/c1-3-10-35(29(38)34-30-15-19-11-20(16-30)13-21(12-19)17-30)18(2)27-33-26-7-5-4-6-23(26)28(37)36(27)22-8-9-25(32)24(31)14-22/h4-9,14,18-21H,3,10-13,15-17H2,1-2H3,(H,34,38).
What are the key properties of 3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea has a molecular weight of 537.08 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea is sourced from PubChem (CID 3430612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).