2,6-diamino-3H-quinazolin-4-one

C8H8N4O — CID 135413405

IUPAC2,6-diamino-3H-quinazolin-4-one
SMILESNc1ccc2nc(N)[nH]c(=O)c2c1
InChIInChI=1S/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)
InChIKeyYCRCNZBZUQLULA-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.09
Rot. Bonds

About 2,6-diamino-3H-quinazolin-4-one

2,6-diamino-3H-quinazolin-4-one (PubChem CID 135413405) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 2,6-diamino-3H-quinazolin-4-one.

Molecular Properties

Compound Name2,6-diamino-3H-quinazolin-4-one
PubChem CID135413405
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name2,6-diamino-3H-quinazolin-4-one
SMILESNc1ccc2nc(N)[nH]c(=O)c2c1
InChIInChI=1S/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)
InChIKeyYCRCNZBZUQLULA-UHFFFAOYSA-N
XLogP0.09
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4(1H)-Quinazolinone
CID 135408753
2-Methyl-4(3H)-quinazolinone
CID 135400457
2-Amino-3,4-dihydroquinazolin-4-one
CID 135403814
3-Methyl-4(3H)-quinazolinone
CID 17088
6H-Pyrimido(2,1-b)quinazolin-6-one, 1,2,3,4-tetrahydro-
CID 209367
2-Hydrazinyl-3-methyl-3,4-dihydroquinazolin-4-one
CID 376484
2-(Trifluoromethyl)-3,4-dihydroquinazolin-4-one
CID 135415531
6-Nitro-3,4-dihydroquinazolin-4-one
CID 135398502
Glycosminine
CID 135426527
2-(propylamino)-4(3H)-quinazolinone
CID 135439661
4(1H)-Quinazolinone, 2-(4-methyl-1-piperazinyl)-
CID 135399236
7-Fluoroquinazolin-4(3H)-one
CID 135398496

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-3H-quinazolin-4-one?
The IUPAC name of 2,6-diamino-3H-quinazolin-4-one (CID 135413405) is 2,6-diamino-3H-quinazolin-4-one.
What is the SMILES notation for 2,6-diamino-3H-quinazolin-4-one?
The canonical SMILES for 2,6-diamino-3H-quinazolin-4-one is Nc1ccc2nc(N)[nH]c(=O)c2c1.
What is the InChIKey of 2,6-diamino-3H-quinazolin-4-one?
The InChIKey is YCRCNZBZUQLULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13).
What are the key properties of 2,6-diamino-3H-quinazolin-4-one?
2,6-diamino-3H-quinazolin-4-one has a molecular weight of 176.18 g/mol, XLogP of 0.09, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-3H-quinazolin-4-one is sourced from PubChem (CID 135413405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).