3-amino-1H-quinazoline-2,4-dione

C8H7N3O2 — CID 968929

IUPAC3-amino-1H-quinazoline-2,4-dione
SMILESNn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C8H7N3O2/c9-11-7(12)5-3-1-2-4-6(5)10-8(11)13/h1-4H,9H2,(H,10,13)
InChIKeyNMGODFWGUBLTTA-UHFFFAOYSA-N
MW177.16 g/mol
LogP-0.60
Rot. Bonds

About 3-amino-1H-quinazoline-2,4-dione

3-amino-1H-quinazoline-2,4-dione (PubChem CID 968929) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3-amino-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-1H-quinazoline-2,4-dione
PubChem CID968929
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name3-amino-1H-quinazoline-2,4-dione
SMILESNn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C8H7N3O2/c9-11-7(12)5-3-1-2-4-6(5)10-8(11)13/h1-4H,9H2,(H,10,13)
InChIKeyNMGODFWGUBLTTA-UHFFFAOYSA-N
XLogP-0.60
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Quinazolinedione
CID 64048
3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione
CID 78766
2-Mercapto-3-phenylquinazolin-4(3H)-one
CID 680914
3-Hydroxy-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 220188
3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
2-Mercapto-4(3H)-quinazolinone
CID 683940
Glycosmicine
CID 11788
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234
1,3-Dimethyl-2,4(1H,3H)-quinazolinedione
CID 101217
3-ethylquinazoline-2,4(1H,3H)-dione
CID 747439
6-Nitro-2,4(1H,3H)-quinazolinedione
CID 816982
3-Phenylquinazoline-2,4-dione
CID 242637

Frequently Asked Questions

What is the IUPAC name of 3-amino-1H-quinazoline-2,4-dione?
The IUPAC name of 3-amino-1H-quinazoline-2,4-dione (CID 968929) is 3-amino-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-amino-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-amino-1H-quinazoline-2,4-dione is Nn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-amino-1H-quinazoline-2,4-dione?
The InChIKey is NMGODFWGUBLTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c9-11-7(12)5-3-1-2-4-6(5)10-8(11)13/h1-4H,9H2,(H,10,13).
What are the key properties of 3-amino-1H-quinazoline-2,4-dione?
3-amino-1H-quinazoline-2,4-dione has a molecular weight of 177.16 g/mol, XLogP of -0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1H-quinazoline-2,4-dione is sourced from PubChem (CID 968929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).