2-(propan-2-ylamino)-3H-quinazolin-4-one

C11H13N3O — CID 135472871

IUPAC2-(propan-2-ylamino)-3H-quinazolin-4-one
SMILESCC(C)Nc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C11H13N3O/c1-7(2)12-11-13-9-6-4-3-5-8(9)10(15)14-11/h3-7H,1-2H3,(H2,12,13,14,15)
InChIKeyJCLGYNXSEHOBFP-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.74
Rot. Bonds2

About 2-(propan-2-ylamino)-3H-quinazolin-4-one

2-(propan-2-ylamino)-3H-quinazolin-4-one (PubChem CID 135472871) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(propan-2-ylamino)-3H-quinazolin-4-one
PubChem CID135472871
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name2-(propan-2-ylamino)-3H-quinazolin-4-one
SMILESCC(C)Nc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C11H13N3O/c1-7(2)12-11-13-9-6-4-3-5-8(9)10(15)14-11/h3-7H,1-2H3,(H2,12,13,14,15)
InChIKeyJCLGYNXSEHOBFP-UHFFFAOYSA-N
XLogP1.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-3H-quinazolin-4-one?
The IUPAC name of 2-(propan-2-ylamino)-3H-quinazolin-4-one (CID 135472871) is 2-(propan-2-ylamino)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(propan-2-ylamino)-3H-quinazolin-4-one?
The canonical SMILES for 2-(propan-2-ylamino)-3H-quinazolin-4-one is CC(C)Nc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-(propan-2-ylamino)-3H-quinazolin-4-one?
The InChIKey is JCLGYNXSEHOBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-7(2)12-11-13-9-6-4-3-5-8(9)10(15)14-11/h3-7H,1-2H3,(H2,12,13,14,15).
What are the key properties of 2-(propan-2-ylamino)-3H-quinazolin-4-one?
2-(propan-2-ylamino)-3H-quinazolin-4-one has a molecular weight of 203.25 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-3H-quinazolin-4-one is sourced from PubChem (CID 135472871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).