2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium

C10H18N3+ — CID 21340216

IUPAC2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium
SMILESC1=C(CC2=[NH+]CCCN2)NCCC1
InChIInChI=1S/C10H17N3/c1-2-5-11-9(4-1)8-10-12-6-3-7-13-10/h4,11H,1-3,5-8H2,(H,12,13)/p+1
InChIKeyVMUMQCZZJDOUSR-UHFFFAOYSA-O
MW180.27 g/mol
LogP-0.88
Rot. Bonds2

About 2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium

2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium (PubChem CID 21340216) has the molecular formula C10H18N3+ and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium
PubChem CID21340216
Molecular FormulaC10H18N3+
Molecular Weight180.27 g/mol
Exact Mass180.15
IUPAC Name2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium
SMILESC1=C(CC2=[NH+]CCCN2)NCCC1
InChIInChI=1S/C10H17N3/c1-2-5-11-9(4-1)8-10-12-6-3-7-13-10/h4,11H,1-3,5-8H2,(H,12,13)/p+1
InChIKeyVMUMQCZZJDOUSR-UHFFFAOYSA-O
XLogP-0.88
TPSA38.03 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 5-0.88
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-tetrahydropyrimidine
CID 21340217
2-[3-(1,2,3,4-Tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium
CID 21340230
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-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium
CID 22090056
5-methyl-2-[(2-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium
CID 22090112
2-[2-(1,2,3,4-Tetrahydropyridin-6-yl)ethyl]-1,4,5,6-tetrahydropyrimidine
CID 22886471
2-[2-(2,3-dihydro-1H-pyrrol-5-yl)ethyl]-4,5-dihydro-1H-imidazole
CID 22886477
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
Ethyl-methyl-[1-(pent-2-en-2-ylamino)butylidene]azanium
CID 123212275

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium?
The IUPAC name of 2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium (CID 21340216) is 2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium.
What is the SMILES notation for 2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium?
The canonical SMILES for 2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium is C1=C(CC2=[NH+]CCCN2)NCCC1.
What is the InChIKey of 2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium?
The InChIKey is VMUMQCZZJDOUSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17N3/c1-2-5-11-9(4-1)8-10-12-6-3-7-13-10/h4,11H,1-3,5-8H2,(H,12,13)/p+1.
What are the key properties of 2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium?
2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium has a molecular weight of 180.27 g/mol, XLogP of -0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium is sourced from PubChem (CID 21340216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).