3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea

C25H31FN4O2 — CID 42718843

IUPAC3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
SMILESCCCN(C(=O)NC(C)(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C25H31FN4O2/c1-6-16-29(24(32)28-25(3,4)5)21(7-2)22-27-20-11-9-8-10-19(20)23(31)30(22)18-14-12-17(26)13-15-18/h8-15,21H,6-7,16H2,1-5H3,(H,28,32)
InChIKeyZCEZPZYIPBEPJZ-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.20
Rot. Bonds6

About 3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea

3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea (PubChem CID 42718843) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
PubChem CID42718843
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
SMILESCCCN(C(=O)NC(C)(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C25H31FN4O2/c1-6-16-29(24(32)28-25(3,4)5)21(7-2)22-27-20-11-9-8-10-19(20)23(31)30(22)18-14-12-17(26)13-15-18/h8-15,21H,6-7,16H2,1-5H3,(H,28,32)
InChIKeyZCEZPZYIPBEPJZ-UHFFFAOYSA-N
XLogP5.20
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 42718827
1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 42716709
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-ethylurea
CID 42719823
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-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42718042
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea
CID 42719856
ethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate
CID 42719755
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,3-dimethyl-N-propylbutanamide
CID 42716065
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide
CID 42718891
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-methylbenzamide
CID 42718906
3-(2-methoxyphenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
CID 42718730
N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide
CID 3580721

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea?
The IUPAC name of 3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea (CID 42718843) is 3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea.
What is the SMILES notation for 3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea?
The canonical SMILES for 3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea is CCCN(C(=O)NC(C)(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea?
The InChIKey is ZCEZPZYIPBEPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-6-16-29(24(32)28-25(3,4)5)21(7-2)22-27-20-11-9-8-10-19(20)23(31)30(22)18-14-12-17(26)13-15-18/h8-15,21H,6-7,16H2,1-5H3,(H,28,32).
What are the key properties of 3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea?
3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea has a molecular weight of 438.55 g/mol, XLogP of 5.20, 6 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-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea is sourced from PubChem (CID 42718843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).