2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride

C9H11Cl2N3O — CID 137032189

IUPAC2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
SMILESCl.Cl.NCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C9H9N3O.2ClH/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8;;/h1-4H,5,10H2,(H,11,12,13);2*1H
InChIKeyJFITWZBSSYVVQN-UHFFFAOYSA-N
MW248.11 g/mol
LogP1.23
Rot. Bonds1

About 2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride

2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride (PubChem CID 137032189) has the molecular formula C9H11Cl2N3O and a molecular weight of 248.11 g/mol. Its IUPAC name is 2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
PubChem CID137032189
Molecular FormulaC9H11Cl2N3O
Molecular Weight248.11 g/mol
Exact Mass247.03
IUPAC Name2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
SMILESCl.Cl.NCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C9H9N3O.2ClH/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8;;/h1-4H,5,10H2,(H,11,12,13);2*1H
InChIKeyJFITWZBSSYVVQN-UHFFFAOYSA-N
XLogP1.23
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136713863
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-[(4-bromophenyl)methyl]-3H-quinazolin-4-one
CID 137240406
2-[(2-amino-2-methylpropoxy)methyl]-3H-quinazolin-4-one
CID 136767041
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one
CID 139894083
2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one
CID 135509807
N-(3-aminopropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide;hydrochloride
CID 137098154
2-[[2-aminoethyl(butan-2-yl)amino]methyl]-3H-quinazolin-4-one
CID 137062638
2-[(2-amino-2-oxoethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetic acid
CID 136776108
2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one
CID 167876412

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride?
The IUPAC name of 2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride (CID 137032189) is 2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride.
What is the SMILES notation for 2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride?
The canonical SMILES for 2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride is Cl.Cl.NCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride?
The InChIKey is JFITWZBSSYVVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O.2ClH/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8;;/h1-4H,5,10H2,(H,11,12,13);2*1H.
What are the key properties of 2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride?
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride has a molecular weight of 248.11 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride is sourced from PubChem (CID 137032189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).