1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium

C12H13N2+ — CID 134966954

IUPAC1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium
SMILESC1=CC2C=C[N+]3=C(NCC=C3)C2C=C1
InChIInChI=1S/C12H12N2/c1-2-5-11-10(4-1)6-9-14-8-3-7-13-12(11)14/h1-6,8-11H,7H2/p+1
InChIKeyFVSJTQRKDMVXII-UHFFFAOYSA-O
MW185.25 g/mol
LogP1.40
Rot. Bonds

About 1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium

1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium (PubChem CID 134966954) has the molecular formula C12H13N2+ and a molecular weight of 185.25 g/mol. Its IUPAC name is 1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium.

Molecular Properties

Compound Name1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium
PubChem CID134966954
Molecular FormulaC12H13N2+
Molecular Weight185.25 g/mol
Exact Mass185.11
IUPAC Name1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium
SMILESC1=CC2C=C[N+]3=C(NCC=C3)C2C=C1
InChIInChI=1S/C12H12N2/c1-2-5-11-10(4-1)6-9-14-8-3-7-13-12(11)14/h1-6,8-11H,7H2/p+1
InChIKeyFVSJTQRKDMVXII-UHFFFAOYSA-O
XLogP1.40
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,4,4a,7-Tetrahydro-1,8-naphthyridine
CID 91040809
1,3,5,11-Tetrazatricyclo[8.4.0.02,7]tetradeca-2,6,8,10,13-pentaene
CID 176541059

Frequently Asked Questions

What is the IUPAC name of 1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium?
The IUPAC name of 1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium (CID 134966954) is 1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium.
What is the SMILES notation for 1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium?
The canonical SMILES for 1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium is C1=CC2C=C[N+]3=C(NCC=C3)C2C=C1.
What is the InChIKey of 1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium?
The InChIKey is FVSJTQRKDMVXII-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N2/c1-2-5-11-10(4-1)6-9-14-8-3-7-13-12(11)14/h1-6,8-11H,7H2/p+1.
What are the key properties of 1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium?
1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium has a molecular weight of 185.25 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,7a,11a-tetrahydropyrimido[2,1-a]isoquinolin-5-ium is sourced from PubChem (CID 134966954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).