ethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate

C27H33FN4O4 — CID 42719755

IUPACethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CCC(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C27H33FN4O4/c1-5-23(31(16-15-18(3)4)27(35)29-17-24(33)36-6-2)25-30-22-10-8-7-9-21(22)26(34)32(25)20-13-11-19(28)12-14-20/h7-14,18,23H,5-6,15-17H2,1-4H3,(H,29,35)
InChIKeyZFAWYOLFPKZTHY-UHFFFAOYSA-N
MW496.58 g/mol
LogP4.60
Rot. Bonds10

About ethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate

ethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate (PubChem CID 42719755) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is ethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate
PubChem CID42719755
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Nameethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CCC(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C27H33FN4O4/c1-5-23(31(16-15-18(3)4)27(35)29-17-24(33)36-6-2)25-30-22-10-8-7-9-21(22)26(34)32(25)20-13-11-19(28)12-14-20/h7-14,18,23H,5-6,15-17H2,1-4H3,(H,29,35)
InChIKeyZFAWYOLFPKZTHY-UHFFFAOYSA-N
XLogP4.60
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide
CID 42718901
3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
CID 42718843
1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea
CID 3988443
1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(4-methylphenyl)urea
CID 5222429
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 42718827
N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide
CID 42717885
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)-2-phenoxyacetamide
CID 42719271
3-(2,3-dichlorophenyl)-1-(3-methylbutyl)-1-[(1S)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 98422054
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide
CID 42718891
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 42718523
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-methylbenzamide
CID 42718906
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclopropanecarboxamide
CID 42719268

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate (CID 42719755) is ethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(CCC(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate?
The InChIKey is ZFAWYOLFPKZTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-5-23(31(16-15-18(3)4)27(35)29-17-24(33)36-6-2)25-30-22-10-8-7-9-21(22)26(34)32(25)20-13-11-19(28)12-14-20/h7-14,18,23H,5-6,15-17H2,1-4H3,(H,29,35).
What are the key properties of ethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate?
ethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate has a molecular weight of 496.58 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate is sourced from PubChem (CID 42719755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).