2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one

C12H14IN3O — CID 135450979

IUPAC2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one
SMILESCCC(C)Nc1nc2ccc(I)cc2c(=O)[nH]1
InChIInChI=1S/C12H14IN3O/c1-3-7(2)14-12-15-10-5-4-8(13)6-9(10)11(17)16-12/h4-7H,3H2,1-2H3,(H2,14,15,16,17)
InChIKeyGXHOETWTCYMVRF-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.74
Rot. Bonds3

About 2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one

2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one (PubChem CID 135450979) has the molecular formula C12H14IN3O and a molecular weight of 343.17 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one
PubChem CID135450979
Molecular FormulaC12H14IN3O
Molecular Weight343.17 g/mol
Exact Mass343.02
IUPAC Name2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one
SMILESCCC(C)Nc1nc2ccc(I)cc2c(=O)[nH]1
InChIInChI=1S/C12H14IN3O/c1-3-7(2)14-12-15-10-5-4-8(13)6-9(10)11(17)16-12/h4-7H,3H2,1-2H3,(H2,14,15,16,17)
InChIKeyGXHOETWTCYMVRF-UHFFFAOYSA-N
XLogP2.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one?
The IUPAC name of 2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one (CID 135450979) is 2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one.
What is the SMILES notation for 2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one?
The canonical SMILES for 2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one is CCC(C)Nc1nc2ccc(I)cc2c(=O)[nH]1.
What is the InChIKey of 2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one?
The InChIKey is GXHOETWTCYMVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O/c1-3-7(2)14-12-15-10-5-4-8(13)6-9(10)11(17)16-12/h4-7H,3H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one?
2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one has a molecular weight of 343.17 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-6-iodo-3H-quinazolin-4-one is sourced from PubChem (CID 135450979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).