6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one

C15H22N4O — CID 136808811

IUPAC6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one
SMILESCCCCCC(C)Nc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C15H22N4O/c1-3-4-5-6-10(2)17-15-18-13-8-7-11(16)9-12(13)14(20)19-15/h7-10H,3-6,16H2,1-2H3,(H2,17,18,19,20)
InChIKeyDXMQWZUIOIYIQA-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.89
Rot. Bonds6

About 6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one

6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one (PubChem CID 136808811) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one
PubChem CID136808811
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one
SMILESCCCCCC(C)Nc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C15H22N4O/c1-3-4-5-6-10(2)17-15-18-13-8-7-11(16)9-12(13)14(20)19-15/h7-10H,3-6,16H2,1-2H3,(H2,17,18,19,20)
InChIKeyDXMQWZUIOIYIQA-UHFFFAOYSA-N
XLogP2.89
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one (CID 136808811) is 6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one is CCCCCC(C)Nc1nc2ccc(N)cc2c(=O)[nH]1.
What is the InChIKey of 6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one?
The InChIKey is DXMQWZUIOIYIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-3-4-5-6-10(2)17-15-18-13-8-7-11(16)9-12(13)14(20)19-15/h7-10H,3-6,16H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one?
6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one has a molecular weight of 274.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one is sourced from PubChem (CID 136808811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).