6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one

C14H16N6O — CID 136824777

IUPAC6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one
SMILESNc1cc2c(=O)[nH]cnc2cc1NCCCn1cccn1
InChIInChI=1S/C14H16N6O/c15-11-7-10-12(17-9-18-14(10)21)8-13(11)16-3-1-5-20-6-2-4-19-20/h2,4,6-9,16H,1,3,5,15H2,(H,17,18,21)
InChIKeyJXHCEQSAQXTRBN-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.20
Rot. Bonds5

About 6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one

6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one (PubChem CID 136824777) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is 6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one
PubChem CID136824777
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one
SMILESNc1cc2c(=O)[nH]cnc2cc1NCCCn1cccn1
InChIInChI=1S/C14H16N6O/c15-11-7-10-12(17-9-18-14(10)21)8-13(11)16-3-1-5-20-6-2-4-19-20/h2,4,6-9,16H,1,3,5,15H2,(H,17,18,21)
InChIKeyJXHCEQSAQXTRBN-UHFFFAOYSA-N
XLogP1.20
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one (CID 136824777) is 6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one is Nc1cc2c(=O)[nH]cnc2cc1NCCCn1cccn1.
What is the InChIKey of 6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one?
The InChIKey is JXHCEQSAQXTRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O/c15-11-7-10-12(17-9-18-14(10)21)8-13(11)16-3-1-5-20-6-2-4-19-20/h2,4,6-9,16H,1,3,5,15H2,(H,17,18,21).
What are the key properties of 6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one?
6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one has a molecular weight of 284.32 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one is sourced from PubChem (CID 136824777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).