3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea

C24H29ClN4O2 — CID 42717526

IUPAC3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
SMILESCCCN(C(=O)NC(C)(C)C)C(C)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C24H29ClN4O2/c1-6-14-28(23(31)27-24(3,4)5)16(2)21-26-20-13-8-7-12-19(20)22(30)29(21)18-11-9-10-17(25)15-18/h7-13,15-16H,6,14H2,1-5H3,(H,27,31)
InChIKeyLYWMRYHNOAYTCI-UHFFFAOYSA-N
MW440.98 g/mol
LogP5.32
Rot. Bonds5

About 3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea

3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea (PubChem CID 42717526) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
PubChem CID42717526
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC Name3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
SMILESCCCN(C(=O)NC(C)(C)C)C(C)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C24H29ClN4O2/c1-6-14-28(23(31)27-24(3,4)5)16(2)21-26-20-13-8-7-12-19(20)22(30)29(21)18-11-9-10-17(25)15-18/h7-13,15-16H,6,14H2,1-5H3,(H,27,31)
InChIKeyLYWMRYHNOAYTCI-UHFFFAOYSA-N
XLogP5.32
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.98
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42718042
1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-ethyl-1-propylurea
CID 42720389
3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42721934
3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
CID 42720447
3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42716424
3-(3-chlorophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42720531
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-tert-butyl-1-propylurea
CID 42722153
3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
CID 42718843
3-(3-chlorophenyl)-1-(2-methoxyethyl)-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea
CID 42715557
3,4-dichloro-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 5187207
(E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide
CID 42717440
1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)-1-propylurea
CID 3536960

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
The IUPAC name of 3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea (CID 42717526) is 3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea.
What is the SMILES notation for 3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
The canonical SMILES for 3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea is CCCN(C(=O)NC(C)(C)C)C(C)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
The InChIKey is LYWMRYHNOAYTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c1-6-14-28(23(31)27-24(3,4)5)16(2)21-26-20-13-8-7-12-19(20)22(30)29(21)18-11-9-10-17(25)15-18/h7-13,15-16H,6,14H2,1-5H3,(H,27,31).
What are the key properties of 3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea has a molecular weight of 440.98 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea is sourced from PubChem (CID 42717526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).