[2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate

C19H15ClFN3O4 — CID 25158963

IUPAC[2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1ccc2ncn(Cc3ccc(Cl)c(F)c3)c(=O)c2c1
InChIInChI=1S/C19H15ClFN3O4/c1-11(25)28-9-18(26)23-13-3-5-17-14(7-13)19(27)24(10-22-17)8-12-2-4-15(20)16(21)6-12/h2-7,10H,8-9H2,1H3,(H,23,26)
InChIKeyBIMUDJLOYOFHII-UHFFFAOYSA-N
MW403.80 g/mol
LogP2.74
Rot. Bonds5

About [2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate

[2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate (PubChem CID 25158963) has the molecular formula C19H15ClFN3O4 and a molecular weight of 403.80 g/mol. Its IUPAC name is [2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate
PubChem CID25158963
Molecular FormulaC19H15ClFN3O4
Molecular Weight403.80 g/mol
Exact Mass403.07
IUPAC Name[2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1ccc2ncn(Cc3ccc(Cl)c(F)c3)c(=O)c2c1
InChIInChI=1S/C19H15ClFN3O4/c1-11(25)28-9-18(26)23-13-3-5-17-14(7-13)19(27)24(10-22-17)8-12-2-4-15(20)16(21)6-12/h2-7,10H,8-9H2,1H3,(H,23,26)
InChIKeyBIMUDJLOYOFHII-UHFFFAOYSA-N
XLogP2.74
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-4-oxoquinazolin-7-yl]amino]-2-oxoethyl] acetate
CID 25158458
[2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate
CID 25158722
2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid
CID 44574768
2-hydroxy-N-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-6-yl]acetamide
CID 25158966
N-(3-benzyl-4-oxoquinazolin-6-yl)-2-hydroxyacetamide
CID 25155077
N-[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]-2-hydroxy-2-phenylacetamide
CID 67360985
4-[[6-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 10003513
ethyl 2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-7-yl]carbamoyloxy]acetate
CID 25157287
7-bromo-3-[(4-chloro-3-fluorophenyl)methyl]quinazolin-4-one
CID 102794573
1-(3-chloro-4-fluorophenyl)-3-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]urea
CID 162429270
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 3311632
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995448

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate (CID 25158963) is [2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)Nc1ccc2ncn(Cc3ccc(Cl)c(F)c3)c(=O)c2c1.
What is the InChIKey of [2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate?
The InChIKey is BIMUDJLOYOFHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O4/c1-11(25)28-9-18(26)23-13-3-5-17-14(7-13)19(27)24(10-22-17)8-12-2-4-15(20)16(21)6-12/h2-7,10H,8-9H2,1H3,(H,23,26).
What are the key properties of [2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate?
[2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate has a molecular weight of 403.80 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 25158963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).