6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one

C15H21N5O — CID 136808991

IUPAC6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one
SMILESNc1ccc2nc(NCCCN3CCCC3)[nH]c(=O)c2c1
InChIInChI=1S/C15H21N5O/c16-11-4-5-13-12(10-11)14(21)19-15(18-13)17-6-3-9-20-7-1-2-8-20/h4-5,10H,1-3,6-9,16H2,(H2,17,18,19,21)
InChIKeyLJCYMLRAMHUBBV-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.40
Rot. Bonds5

About 6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one

6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one (PubChem CID 136808991) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one
PubChem CID136808991
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one
SMILESNc1ccc2nc(NCCCN3CCCC3)[nH]c(=O)c2c1
InChIInChI=1S/C15H21N5O/c16-11-4-5-13-12(10-11)14(21)19-15(18-13)17-6-3-9-20-7-1-2-8-20/h4-5,10H,1-3,6-9,16H2,(H2,17,18,19,21)
InChIKeyLJCYMLRAMHUBBV-UHFFFAOYSA-N
XLogP1.40
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one
CID 136809200
6-amino-2-(2-cyclopentyloxyethylamino)-3H-quinazolin-4-one
CID 136809039
2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide
CID 136757554
6-amino-2-[2-(cyclopenten-1-yl)ethylamino]-3H-quinazolin-4-one
CID 136757307
6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one
CID 136902114
6-amino-2-[(2-methylcyclopentyl)methylamino]-3H-quinazolin-4-one
CID 136867407
6-amino-2-[2-(2,2-difluoroethoxy)ethylamino]-3H-quinazolin-4-one
CID 136852738
6-amino-2-(2,3,3-trimethylbutylamino)-3H-quinazolin-4-one
CID 136809224
6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
CID 136987740
6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one
CID 136808808
6-amino-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3H-quinazolin-4-one
CID 136675690
6-amino-2-[(1-methylpiperidin-3-yl)amino]-3H-quinazolin-4-one
CID 136808766

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one (CID 136808991) is 6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one is Nc1ccc2nc(NCCCN3CCCC3)[nH]c(=O)c2c1.
What is the InChIKey of 6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one?
The InChIKey is LJCYMLRAMHUBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c16-11-4-5-13-12(10-11)14(21)19-15(18-13)17-6-3-9-20-7-1-2-8-20/h4-5,10H,1-3,6-9,16H2,(H2,17,18,19,21).
What are the key properties of 6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one?
6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one has a molecular weight of 287.37 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one is sourced from PubChem (CID 136808991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).