2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid

C16H19N3O5 — CID 119170339

IUPAC2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid
SMILESCCn1c(=O)[nH]c2cc(C(=O)NC(C(=O)O)C(C)C)ccc2c1=O
InChIInChI=1S/C16H19N3O5/c1-4-19-14(21)10-6-5-9(7-11(10)17-16(19)24)13(20)18-12(8(2)3)15(22)23/h5-8,12H,4H2,1-3H3,(H,17,24)(H,18,20)(H,22,23)
InChIKeyCKJVDIUNCXXPKV-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.55
Rot. Bonds5

About 2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid

2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 119170339) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid
PubChem CID119170339
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid
SMILESCCn1c(=O)[nH]c2cc(C(=O)NC(C(=O)O)C(C)C)ccc2c1=O
InChIInChI=1S/C16H19N3O5/c1-4-19-14(21)10-6-5-9(7-11(10)17-16(19)24)13(20)18-12(8(2)3)15(22)23/h5-8,12H,4H2,1-3H3,(H,17,24)(H,18,20)(H,22,23)
InChIKeyCKJVDIUNCXXPKV-UHFFFAOYSA-N
XLogP0.55
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-2,4-dioxo-N-[(1R)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide
CID 94132682
N-[1-(3-chlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55811527
N-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55811241
3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide
CID 55810946
3-ethyl-N-[(2R)-2-(ethylamino)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide;hydrochloride
CID 120650490
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
N-(1,1-diphenylethyl)-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 56522577
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
3-ethyl-2,4-dioxo-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-1H-quinazoline-7-carboxamide
CID 52508013
N-(4-chlorophenyl)-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 936828
1-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120539179
3-ethyl-N-(5-methylhexan-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134061413

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid (CID 119170339) is 2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid is CCn1c(=O)[nH]c2cc(C(=O)NC(C(=O)O)C(C)C)ccc2c1=O.
What is the InChIKey of 2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is CKJVDIUNCXXPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-4-19-14(21)10-6-5-9(7-11(10)17-16(19)24)13(20)18-12(8(2)3)15(22)23/h5-8,12H,4H2,1-3H3,(H,17,24)(H,18,20)(H,22,23).
What are the key properties of 2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid?
2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 333.34 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119170339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).