2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium

C12H22N3+ — CID 21340230

IUPAC2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium
SMILESC1=C(CCCC2=[NH+]CCCN2)NCCC1
InChIInChI=1S/C12H21N3/c1-2-8-13-11(5-1)6-3-7-12-14-9-4-10-15-12/h5,13H,1-4,6-10H2,(H,14,15)/p+1
InChIKeyGAMULOWXZUZUTJ-UHFFFAOYSA-O
MW208.33 g/mol
LogP-0.10
Rot. Bonds4

About 2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium

2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium (PubChem CID 21340230) has the molecular formula C12H22N3+ and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium.

Molecular Properties

Compound Name2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium
PubChem CID21340230
Molecular FormulaC12H22N3+
Molecular Weight208.33 g/mol
Exact Mass208.18
IUPAC Name2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium
SMILESC1=C(CCCC2=[NH+]CCCN2)NCCC1
InChIInChI=1S/C12H21N3/c1-2-8-13-11(5-1)6-3-7-12-14-9-4-10-15-12/h5,13H,1-4,6-10H2,(H,14,15)/p+1
InChIKeyGAMULOWXZUZUTJ-UHFFFAOYSA-O
XLogP-0.10
TPSA38.03 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
CID 20692444
2-(1,2,3,4-Tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium
CID 21340216
2-(1,2,3,4-Tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidine
CID 21340217
2-[3-(1,2,3,4-Tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidine
CID 21340231
2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium
CID 21340244
2-[2-(1,2,3,4-Tetrahydropyridin-6-yl)ethyl]-1,4,5,6-tetrahydropyrimidine
CID 22886471
2-[2-(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)ethyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
CID 22886478
2-[4-(1,2,3,4-Tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine
CID 22886485
2-[4-(2,3-dihydro-1H-pyrrol-5-yl)butyl]-4,5-dihydro-1H-imidazole
CID 22886486
2-(2-methylimino-3,4-dihydro-1H-pyridin-6-yl)ethanamine
CID 137090868
N,N'-dimethyl-N'-(6-methyl-3,4-dihydropyridin-2-yl)ethane-1,2-diamine
CID 142349265
6-methyl-N-propan-2-yl-3,4-dihydro-1H-pyridin-2-imine
CID 156227099

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
The IUPAC name of 2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium (CID 21340230) is 2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium.
What is the SMILES notation for 2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
The canonical SMILES for 2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium is C1=C(CCCC2=[NH+]CCCN2)NCCC1.
What is the InChIKey of 2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
The InChIKey is GAMULOWXZUZUTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21N3/c1-2-8-13-11(5-1)6-3-7-12-14-9-4-10-15-12/h5,13H,1-4,6-10H2,(H,14,15)/p+1.
What are the key properties of 2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium has a molecular weight of 208.33 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2,3,4-tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium is sourced from PubChem (CID 21340230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).