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

C14H20N4O — CID 136808941

IUPAC6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one
SMILESCCCC(CC)Nc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C14H20N4O/c1-3-5-10(4-2)16-14-17-12-7-6-9(15)8-11(12)13(19)18-14/h6-8,10H,3-5,15H2,1-2H3,(H2,16,17,18,19)
InChIKeyAOEKCLQJUPTNCC-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.50
Rot. Bonds5

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

6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one (PubChem CID 136808941) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one
PubChem CID136808941
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one
SMILESCCCC(CC)Nc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C14H20N4O/c1-3-5-10(4-2)16-14-17-12-7-6-9(15)8-11(12)13(19)18-14/h6-8,10H,3-5,15H2,1-2H3,(H2,16,17,18,19)
InChIKeyAOEKCLQJUPTNCC-UHFFFAOYSA-N
XLogP2.50
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one (CID 136808941) is 6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one is CCCC(CC)Nc1nc2ccc(N)cc2c(=O)[nH]1.
What is the InChIKey of 6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one?
The InChIKey is AOEKCLQJUPTNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-3-5-10(4-2)16-14-17-12-7-6-9(15)8-11(12)13(19)18-14/h6-8,10H,3-5,15H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one?
6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one has a molecular weight of 260.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one is sourced from PubChem (CID 136808941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).