2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride

C21H19ClN4O2 — CID 146308802

IUPAC2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2cccnc2)nc2ccc(OCCCc3ccncc3)cc12
InChIInChI=1S/C21H18N4O2.ClH/c26-21-18-13-17(27-12-2-3-15-7-10-22-11-8-15)5-6-19(18)24-20(25-21)16-4-1-9-23-14-16;/h1,4-11,13-14H,2-3,12H2,(H,24,25,26);1H
InChIKeyHFXJZIIXOSTJKH-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.81
Rot. Bonds6

About 2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride

2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride (PubChem CID 146308802) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
PubChem CID146308802
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2cccnc2)nc2ccc(OCCCc3ccncc3)cc12
InChIInChI=1S/C21H18N4O2.ClH/c26-21-18-13-17(27-12-2-3-15-7-10-22-11-8-15)5-6-19(18)24-20(25-21)16-4-1-9-23-14-16;/h1,4-11,13-14H,2-3,12H2,(H,24,25,26);1H
InChIKeyHFXJZIIXOSTJKH-UHFFFAOYSA-N
XLogP3.81
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
CID 164706550
6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 146333463
6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride
CID 146309113
2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one
CID 146308852
6,7-bis(2-methoxyethoxy)-2-pyridin-3-yl-3H-quinazolin-4-one
CID 136601897
6-phenoxy-2-phenyl-3H-quinazolin-4-one
CID 166196696
6-prop-2-ynoxy-2-pyridin-3-yl-1H-benzimidazole
CID 84816420
6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
CID 146333535
2-[4-(2-hydroxyethoxy)phenyl]-6-methyl-3H-quinazolin-4-one
CID 136703862
6-chloro-2-[4-(2-hydroxyethoxy)phenyl]-3H-quinazolin-4-one
CID 136703861
2-[4-(3-methoxypropoxy)phenyl]-3H-quinazolin-4-one
CID 168551806
[3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate
CID 135999577

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride (CID 146308802) is 2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride is Cl.O=c1[nH]c(-c2cccnc2)nc2ccc(OCCCc3ccncc3)cc12.
What is the InChIKey of 2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride?
The InChIKey is HFXJZIIXOSTJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2.ClH/c26-21-18-13-17(27-12-2-3-15-7-10-22-11-8-15)5-6-19(18)24-20(25-21)16-4-1-9-23-14-16;/h1,4-11,13-14H,2-3,12H2,(H,24,25,26);1H.
What are the key properties of 2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride?
2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride has a molecular weight of 394.86 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 146308802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).