2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid

C14H15N3O5 — CID 2040612

IUPAC2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C14H15N3O5/c18-11(15-8-12(19)20)6-3-7-17-13(21)9-4-1-2-5-10(9)16-14(17)22/h1-2,4-5H,3,6-8H2,(H,15,18)(H,16,22)(H,19,20)
InChIKeyYHRYQJYXGKJMBI-UHFFFAOYSA-N
MW305.29 g/mol
LogP-0.33
Rot. Bonds6

About 2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid

2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid (PubChem CID 2040612) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid
PubChem CID2040612
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C14H15N3O5/c18-11(15-8-12(19)20)6-3-7-17-13(21)9-4-1-2-5-10(9)16-14(17)22/h1-2,4-5H,3,6-8H2,(H,15,18)(H,16,22)(H,19,20)
InChIKeyYHRYQJYXGKJMBI-UHFFFAOYSA-N
XLogP-0.33
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Quinazolinedione
CID 64048
3-Hydroxy-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 220188
3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
Glycosmicine
CID 11788
2,3-Dihydro-2-(4-methylphenyl)-4(1H)-quinazolinone
CID 2818760
3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione
CID 78766
2,3-Dihydro-2-(3-methylphenyl)-4(1H)-quinazolinone
CID 292559
3-Allyl-2-mercapto-3H-quinazolin-4-one
CID 657947
2-(4-(dimethylamino)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3157451
1,3-Dimethyl-2,4(1H,3H)-quinazolinedione
CID 101217
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234
3-ethylquinazoline-2,4(1H,3H)-dione
CID 747439

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid?
The IUPAC name of 2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid (CID 2040612) is 2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid.
What is the SMILES notation for 2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid?
The canonical SMILES for 2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid is O=C(O)CNC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid?
The InChIKey is YHRYQJYXGKJMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c18-11(15-8-12(19)20)6-3-7-17-13(21)9-4-1-2-5-10(9)16-14(17)22/h1-2,4-5H,3,6-8H2,(H,15,18)(H,16,22)(H,19,20).
What are the key properties of 2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid?
2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid has a molecular weight of 305.29 g/mol, XLogP of -0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]acetic acid is sourced from PubChem (CID 2040612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).