pyrimido[6,1-a]isoquinolin-4-one;hydrochloride

C12H9ClN2O — CID 19881213

IUPACpyrimido[6,1-a]isoquinolin-4-one;hydrochloride
SMILESCl.O=c1nccc2c3ccccc3ccn12
InChIInChI=1S/C12H8N2O.ClH/c15-12-13-7-5-11-10-4-2-1-3-9(10)6-8-14(11)12;/h1-8H;1H
InChIKeyBPVAGCHHSBMGER-UHFFFAOYSA-N
MW232.67 g/mol
LogP2.27
Rot. Bonds

About pyrimido[6,1-a]isoquinolin-4-one;hydrochloride

pyrimido[6,1-a]isoquinolin-4-one;hydrochloride (PubChem CID 19881213) has the molecular formula C12H9ClN2O and a molecular weight of 232.67 g/mol. Its IUPAC name is pyrimido[6,1-a]isoquinolin-4-one;hydrochloride.

Molecular Properties

Compound Namepyrimido[6,1-a]isoquinolin-4-one;hydrochloride
PubChem CID19881213
Molecular FormulaC12H9ClN2O
Molecular Weight232.67 g/mol
Exact Mass232.04
IUPAC Namepyrimido[6,1-a]isoquinolin-4-one;hydrochloride
SMILESCl.O=c1nccc2c3ccccc3ccn12
InChIInChI=1S/C12H8N2O.ClH/c15-12-13-7-5-11-10-4-2-1-3-9(10)6-8-14(11)12;/h1-8H;1H
InChIKeyBPVAGCHHSBMGER-UHFFFAOYSA-N
XLogP2.27
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

pyrrolo[2,1-a]isoquinoline-3-carbaldehyde
CID 19694938
2-pyrimidin-2-ylisoquinolin-1-one
CID 132933193
trimethyl(2-pyrrolo[2,1-a]isoquinolin-3-ylethynyl)silane
CID 102089193
8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene
CID 177109447
pyrimido[1,2-c]pyrimidin-6-one
CID 156697085
1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,14,17-octaen-16-one
CID 90254240
14-phenyl-15-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,8,12(17),13-heptaene-11,16-dione
CID 102326334
3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene
CID 58162847
benzimidazolo[2,1-a]isoquinoline;ethane
CID 156745272
1-phenoxypyrimidin-2-one
CID 142732276
3-(2,2-dimethylpropyl)imidazo[2,1-a]isoquinoline
CID 58517919
3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one
CID 12664177

Frequently Asked Questions

What is the IUPAC name of pyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
The IUPAC name of pyrimido[6,1-a]isoquinolin-4-one;hydrochloride (CID 19881213) is pyrimido[6,1-a]isoquinolin-4-one;hydrochloride.
What is the SMILES notation for pyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
The canonical SMILES for pyrimido[6,1-a]isoquinolin-4-one;hydrochloride is Cl.O=c1nccc2c3ccccc3ccn12.
What is the InChIKey of pyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
The InChIKey is BPVAGCHHSBMGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O.ClH/c15-12-13-7-5-11-10-4-2-1-3-9(10)6-8-14(11)12;/h1-8H;1H.
What are the key properties of pyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
pyrimido[6,1-a]isoquinolin-4-one;hydrochloride has a molecular weight of 232.67 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimido[6,1-a]isoquinolin-4-one;hydrochloride is sourced from PubChem (CID 19881213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).