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

C25H32N4O2 — CID 42718042

IUPAC3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
SMILESCCCN(C(=O)NC(C)(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C25H32N4O2/c1-7-16-28(24(31)27-25(4,5)6)18(3)22-26-21-11-9-8-10-20(21)23(30)29(22)19-14-12-17(2)13-15-19/h8-15,18H,7,16H2,1-6H3,(H,27,31)
InChIKeyOMBWAEIZYRVPCB-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.98
Rot. Bonds5

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

3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea (PubChem CID 42718042) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
PubChem CID42718042
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
SMILESCCCN(C(=O)NC(C)(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C25H32N4O2/c1-7-16-28(24(31)27-25(4,5)6)18(3)22-26-21-11-9-8-10-20(21)23(30)29(22)19-14-12-17(2)13-15-19/h8-15,18H,7,16H2,1-6H3,(H,27,31)
InChIKeyOMBWAEIZYRVPCB-UHFFFAOYSA-N
XLogP4.98
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42717526
3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42721934
3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42716424
3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
CID 42718843
1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)-1-propylurea
CID 3536960
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076
3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea
CID 42720657
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-pentyl-N-propylbenzamide
CID 42718039
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,3-dimethyl-N-propylbutanamide
CID 42716065
N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
CID 98429512
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-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
CID 42720447

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
The IUPAC name of 3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea (CID 42718042) is 3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea.
What is the SMILES notation for 3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
The canonical SMILES for 3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea is CCCN(C(=O)NC(C)(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of 3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
The InChIKey is OMBWAEIZYRVPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-7-16-28(24(31)27-25(4,5)6)18(3)22-26-21-11-9-8-10-20(21)23(30)29(22)19-14-12-17(2)13-15-19/h8-15,18H,7,16H2,1-6H3,(H,27,31).
What are the key properties of 3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea has a molecular weight of 420.56 g/mol, XLogP of 4.98, 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-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea is sourced from PubChem (CID 42718042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).