methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate

C14H16N2O4 — CID 68726339

IUPACmethyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate
SMILESCCCC(C(=O)OC)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C14H16N2O4/c1-3-6-11(13(18)20-2)16-12(17)9-7-4-5-8-10(9)15-14(16)19/h4-5,7-8,11H,3,6H2,1-2H3,(H,15,19)
InChIKeyROAADFVJPNIJBA-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.20
Rot. Bonds4

About methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate

methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate (PubChem CID 68726339) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate
PubChem CID68726339
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate
SMILESCCCC(C(=O)OC)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C14H16N2O4/c1-3-6-11(13(18)20-2)16-12(17)9-7-4-5-8-10(9)15-14(16)19/h4-5,7-8,11H,3,6H2,1-2H3,(H,15,19)
InChIKeyROAADFVJPNIJBA-UHFFFAOYSA-N
XLogP1.20
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)-2-phenylacetate
CID 68753294
methyl 2-(7-methoxy-2,4-dioxo-1H-quinazolin-3-yl)hexanoate
CID 68751633
tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate
CID 102000912
3-[1-(azepan-1-yl)-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione
CID 4905275
N-(2-bromophenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4907704
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 125430947
N-(2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4907918
(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid
CID 6851381
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 171138526
(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 6353140
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid
CID 15860182
N-(4-butoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4909703

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate?
The IUPAC name of methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate (CID 68726339) is methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate.
What is the SMILES notation for methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate?
The canonical SMILES for methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate is CCCC(C(=O)OC)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate?
The InChIKey is ROAADFVJPNIJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-6-11(13(18)20-2)16-12(17)9-7-4-5-8-10(9)15-14(16)19/h4-5,7-8,11H,3,6H2,1-2H3,(H,15,19).
What are the key properties of methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate?
methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate has a molecular weight of 276.29 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate is sourced from PubChem (CID 68726339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).