3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one

C12H14N2O — CID 142158221

IUPAC3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one
SMILESO=C1CCN2C=CC3=C(CCCC3)C2=N1
InChIInChI=1S/C12H14N2O/c15-11-6-8-14-7-5-9-3-1-2-4-10(9)12(14)13-11/h5,7H,1-4,6,8H2
InChIKeySTLCQFYTUGYHAN-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.02
Rot. Bonds

About 3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one

3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one (PubChem CID 142158221) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one.

Molecular Properties

Compound Name3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one
PubChem CID142158221
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one
SMILESO=C1CCN2C=CC3=C(CCCC3)C2=N1
InChIInChI=1S/C12H14N2O/c15-11-6-8-14-7-5-9-3-1-2-4-10(9)12(14)13-11/h5,7H,1-4,6,8H2
InChIKeySTLCQFYTUGYHAN-UHFFFAOYSA-N
XLogP2.02
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7,8,9,10-tetrahydro-3H-imidazo[2,1-a]isoquinolin-2-one
CID 58746149
N-(2-methyl-5,6,7,8-tetrahydroisoquinolin-1-ylidene)acetamide
CID 142158226
4,11-Dimethyl-3,4-dihydropyrimido[1,2-b]isoquinolin-2-one
CID 171376005

Frequently Asked Questions

What is the IUPAC name of 3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one?
The IUPAC name of 3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one (CID 142158221) is 3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one.
What is the SMILES notation for 3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one?
The canonical SMILES for 3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one is O=C1CCN2C=CC3=C(CCCC3)C2=N1.
What is the InChIKey of 3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one?
The InChIKey is STLCQFYTUGYHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c15-11-6-8-14-7-5-9-3-1-2-4-10(9)12(14)13-11/h5,7H,1-4,6,8H2.
What are the key properties of 3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one?
3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one has a molecular weight of 202.26 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8,9,10,11-hexahydropyrimido[2,1-a]isoquinolin-2-one is sourced from PubChem (CID 142158221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).