2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine

C16H19N3 — CID 143088257

IUPAC2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine
SMILESC1=CC2C=CCC3N=C(C4C=CCNC4)NC(=C1)C23
InChIInChI=1S/C16H19N3/c1-4-11-5-2-8-14-15(11)13(7-1)18-16(19-14)12-6-3-9-17-10-12/h1-7,11-12,14-15,17H,8-10H2,(H,18,19)
InChIKeyRNEKUOURBPOUBC-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.78
Rot. Bonds1

About 2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine

2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine (PubChem CID 143088257) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine.

Molecular Properties

Compound Name2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine
PubChem CID143088257
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine
SMILESC1=CC2C=CCC3N=C(C4C=CCNC4)NC(=C1)C23
InChIInChI=1S/C16H19N3/c1-4-11-5-2-8-14-15(11)13(7-1)18-16(19-14)12-6-3-9-17-10-12/h1-7,11-12,14-15,17H,8-10H2,(H,18,19)
InChIKeyRNEKUOURBPOUBC-UHFFFAOYSA-N
XLogP1.78
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[amino(cyclopentyl)methylidene]-N-[1-(6-fluoro-2,3-dihydropyridin-3-yl)ethyl]-2-methyl-6-methylidenepyrimidin-4-amine
CID 173768374
Octahydropyrimido [4,5-b]quinoline
CID 129832914
1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine
CID 87438544
2-(3-piperidin-1-ylpropyl)-3a,4,7,8-tetrahydro-1H-perimidine
CID 89636817
2-(4-methylpentyl)-3a,9,9a,9b-tetrahydro-1H-perimidine
CID 89636915
2-ethyl-3a,9b-dihydro-1H-perimidine
CID 89636943
2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine
CID 89637067
12-dodecyl-4a,5,5a,6,6a,10a-hexahydro-4H-naphtho[2,3-g]pteridine
CID 91002845
2-cyclohexyl-5-methyl-3a,9,9a,9b-tetrahydro-1H-perimidine
CID 123388354
12-dodecyl-3,4,5a,6,6a,10a-hexahydro-2H-naphtho[2,3-g]pteridine
CID 123591787
5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine
CID 130180715
2-(3,4-dihydropyridin-3-yl)-6-(2,3-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6,7-dihydroquinazolin-4-amine
CID 135128003

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine?
The IUPAC name of 2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine (CID 143088257) is 2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine.
What is the SMILES notation for 2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine?
The canonical SMILES for 2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine is C1=CC2C=CCC3N=C(C4C=CCNC4)NC(=C1)C23.
What is the InChIKey of 2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine?
The InChIKey is RNEKUOURBPOUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-4-11-5-2-8-14-15(11)13(7-1)18-16(19-14)12-6-3-9-17-10-12/h1-7,11-12,14-15,17H,8-10H2,(H,18,19).
What are the key properties of 2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine?
2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine has a molecular weight of 253.35 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine is sourced from PubChem (CID 143088257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).