2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium

C14H26N3+ — CID 21340244

IUPAC2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium
SMILESCC1(C)CC=C(CC2=[NH+]CC(C)(C)CN2)NC1
InChIInChI=1S/C14H25N3/c1-13(2)6-5-11(15-8-13)7-12-16-9-14(3,4)10-17-12/h5,15H,6-10H2,1-4H3,(H,16,17)/p+1
InChIKeyCANWHDGMADVGOJ-UHFFFAOYSA-O
MW236.38 g/mol
LogP0.39
Rot. Bonds2

About 2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium

2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium (PubChem CID 21340244) has the molecular formula C14H26N3+ and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium.

Molecular Properties

Compound Name2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium
PubChem CID21340244
Molecular FormulaC14H26N3+
Molecular Weight236.38 g/mol
Exact Mass236.21
IUPAC Name2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium
SMILESCC1(C)CC=C(CC2=[NH+]CC(C)(C)CN2)NC1
InChIInChI=1S/C14H25N3/c1-13(2)6-5-11(15-8-13)7-12-16-9-14(3,4)10-17-12/h5,15H,6-10H2,1-4H3,(H,16,17)/p+1
InChIKeyCANWHDGMADVGOJ-UHFFFAOYSA-O
XLogP0.39
TPSA38.03 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium with MolForge

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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-tetrahydropyrimidin-3-ium
CID 21340230
2-[3-(1,2,3,4-Tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidine
CID 21340231
2-[1-(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)ethenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
CID 22090026
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
N,4,4,6-tetramethyl-1,3-dihydropyridin-2-imine
CID 135601357
2-(2-methylimino-3,4-dihydro-1H-pyridin-6-yl)ethanamine
CID 137090868
6-methyl-N-(2-methylpropyl)-3,4-dihydro-1H-pyridin-2-imine
CID 156227203

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium?
The IUPAC name of 2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium (CID 21340244) is 2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium.
What is the SMILES notation for 2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium?
The canonical SMILES for 2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium is CC1(C)CC=C(CC2=[NH+]CC(C)(C)CN2)NC1.
What is the InChIKey of 2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium?
The InChIKey is CANWHDGMADVGOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H25N3/c1-13(2)6-5-11(15-8-13)7-12-16-9-14(3,4)10-17-12/h5,15H,6-10H2,1-4H3,(H,16,17)/p+1.
What are the key properties of 2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium?
2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium has a molecular weight of 236.38 g/mol, XLogP of 0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium is sourced from PubChem (CID 21340244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).