3,7-diaminoquinazolin-4-one

C8H8N4O — CID 123508601

IUPAC3,7-diaminoquinazolin-4-one
SMILESNc1ccc2c(=O)n(N)cnc2c1
InChIInChI=1S/C8H8N4O/c9-5-1-2-6-7(3-5)11-4-12(10)8(6)13/h1-4H,9-10H2
InChIKeySKTBICSVYXVYNM-UHFFFAOYSA-N
MW176.18 g/mol
LogP-0.31
Rot. Bonds

About 3,7-diaminoquinazolin-4-one

3,7-diaminoquinazolin-4-one (PubChem CID 123508601) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 3,7-diaminoquinazolin-4-one.

Molecular Properties

Compound Name3,7-diaminoquinazolin-4-one
PubChem CID123508601
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name3,7-diaminoquinazolin-4-one
SMILESNc1ccc2c(=O)n(N)cnc2c1
InChIInChI=1S/C8H8N4O/c9-5-1-2-6-7(3-5)11-4-12(10)8(6)13/h1-4H,9-10H2
InChIKeySKTBICSVYXVYNM-UHFFFAOYSA-N
XLogP-0.31
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-7-chloroquinazolin-4-one
CID 82275274
4-iminoquinazoline-3,7-diamine
CID 123508834
3-amino-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 121215575
6-amino-3-propan-2-ylquinazolin-4-one
CID 16641534
4-methylquinazolin-7-amine
CID 90920738
6-amino-3-cyclohexylquinazolin-4-one
CID 162429312
4-(benzimidazol-1-yl)quinazolin-7-amine
CID 65336608
tert-butyl 4-[(7-amino-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 146923575
1-methylsulfonylbenzimidazol-5-amine
CID 134294706
3-(2-aminoethyl)-7-chloroquinazolin-4-one;hydrochloride
CID 45371352
3-(2-aminoethyl)-7-methylquinazolin-4-one
CID 117264406
6-amino-3-(oxan-4-yl)quinazolin-4-one
CID 170377229

Frequently Asked Questions

What is the IUPAC name of 3,7-diaminoquinazolin-4-one?
The IUPAC name of 3,7-diaminoquinazolin-4-one (CID 123508601) is 3,7-diaminoquinazolin-4-one.
What is the SMILES notation for 3,7-diaminoquinazolin-4-one?
The canonical SMILES for 3,7-diaminoquinazolin-4-one is Nc1ccc2c(=O)n(N)cnc2c1.
What is the InChIKey of 3,7-diaminoquinazolin-4-one?
The InChIKey is SKTBICSVYXVYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c9-5-1-2-6-7(3-5)11-4-12(10)8(6)13/h1-4H,9-10H2.
What are the key properties of 3,7-diaminoquinazolin-4-one?
3,7-diaminoquinazolin-4-one has a molecular weight of 176.18 g/mol, XLogP of -0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diaminoquinazolin-4-one is sourced from PubChem (CID 123508601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).