6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one

C13H17N5O — CID 136808808

IUPAC6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one
SMILESCN1CCC(Nc2nc3ccc(N)cc3c(=O)[nH]2)C1
InChIInChI=1S/C13H17N5O/c1-18-5-4-9(7-18)15-13-16-11-3-2-8(14)6-10(11)12(19)17-13/h2-3,6,9H,4-5,7,14H2,1H3,(H2,15,16,17,19)
InChIKeyDEQDWMJZOAUNOT-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.62
Rot. Bonds2

About 6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one

6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one (PubChem CID 136808808) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one
PubChem CID136808808
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one
SMILESCN1CCC(Nc2nc3ccc(N)cc3c(=O)[nH]2)C1
InChIInChI=1S/C13H17N5O/c1-18-5-4-9(7-18)15-13-16-11-3-2-8(14)6-10(11)12(19)17-13/h2-3,6,9H,4-5,7,14H2,1H3,(H2,15,16,17,19)
InChIKeyDEQDWMJZOAUNOT-UHFFFAOYSA-N
XLogP0.62
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one (CID 136808808) is 6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one is CN1CCC(Nc2nc3ccc(N)cc3c(=O)[nH]2)C1.
What is the InChIKey of 6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one?
The InChIKey is DEQDWMJZOAUNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-18-5-4-9(7-18)15-13-16-11-3-2-8(14)6-10(11)12(19)17-13/h2-3,6,9H,4-5,7,14H2,1H3,(H2,15,16,17,19).
What are the key properties of 6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one?
6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one has a molecular weight of 259.31 g/mol, XLogP of 0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(1-methylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 136808808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).