methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate

C21H21N3O5 — CID 4838492

IUPACmethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C(C)C)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H21N3O5/c1-12(2)17(18(25)22-16-11-7-5-9-14(16)20(27)29-3)24-19(26)13-8-4-6-10-15(13)23-21(24)28/h4-12,17H,1-3H3,(H,22,25)(H,23,28)
InChIKeyLBPWMJNXHHNRCK-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.31
Rot. Bonds5

About methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate

methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate (PubChem CID 4838492) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate
PubChem CID4838492
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Namemethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C(C)C)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H21N3O5/c1-12(2)17(18(25)22-16-11-7-5-9-14(16)20(27)29-3)24-19(26)13-8-4-6-10-15(13)23-21(24)28/h4-12,17H,1-3H3,(H,22,25)(H,23,28)
InChIKeyLBPWMJNXHHNRCK-UHFFFAOYSA-N
XLogP2.31
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate with MolForge

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide
CID 4909904
N-(1H-benzimidazol-2-yl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide
CID 4912276
2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid
CID 4836848
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid
CID 15860182
N-(3-acetylphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide
CID 4904308
(2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 51427974
3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1H-quinazoline-2,4-dione
CID 4899772
N-(2-bromophenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4907704
N-(4-acetamidophenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4910445
N-(2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4907918
methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate
CID 11761289
methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate
CID 68726339

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate (CID 4838492) is methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(C(C)C)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate?
The InChIKey is LBPWMJNXHHNRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-12(2)17(18(25)22-16-11-7-5-9-14(16)20(27)29-3)24-19(26)13-8-4-6-10-15(13)23-21(24)28/h4-12,17H,1-3H3,(H,22,25)(H,23,28).
What are the key properties of methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate?
methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate has a molecular weight of 395.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate is sourced from PubChem (CID 4838492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).