5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine

C43H63FN5+ — CID 123353661

IUPAC5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine
SMILESCCCCC1CC2(c3nc(C45CCC(CC4)CC5)nc(-c4cc(F)c(C)c(-c5cc(N(C(C)C)C(C)C)[n+](C)n5C)c4)c3C)CCC1CC2
InChIInChI=1S/C43H63FN5/c1-10-11-12-33-26-43(21-16-32(33)17-22-43)40-30(7)39(45-41(46-40)42-18-13-31(14-19-42)15-20-42)34-23-35(29(6)36(44)24-34)37-25-38(48(9)47(37)8)49(27(2)3)28(4)5/h23-25,27-28,31-33H,10-22,26H2,1-9H3/q+1
InChIKeyBTWXLQADLZEKSL-UHFFFAOYSA-N
MW669.01 g/mol
LogP10.21
Rot. Bonds10

About 5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine

5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine (PubChem CID 123353661) has the molecular formula C43H63FN5+ and a molecular weight of 669.01 g/mol. Its IUPAC name is 5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine.

Molecular Properties

Compound Name5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine
PubChem CID123353661
Molecular FormulaC43H63FN5+
Molecular Weight669.01 g/mol
Exact Mass668.51
IUPAC Name5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine
SMILESCCCCC1CC2(c3nc(C45CCC(CC4)CC5)nc(-c4cc(F)c(C)c(-c5cc(N(C(C)C)C(C)C)[n+](C)n5C)c4)c3C)CCC1CC2
InChIInChI=1S/C43H63FN5/c1-10-11-12-33-26-43(21-16-32(33)17-22-43)40-30(7)39(45-41(46-40)42-18-13-31(14-19-42)15-20-42)34-23-35(29(6)36(44)24-34)37-25-38(48(9)47(37)8)49(27(2)3)28(4)5/h23-25,27-28,31-33H,10-22,26H2,1-9H3/q+1
InChIKeyBTWXLQADLZEKSL-UHFFFAOYSA-N
XLogP10.21
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.01
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine with MolForge

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Related Compounds

2-(2,6-dimethylphenyl)-4-(3,3-dimethylpiperidin-1-yl)-6-(2,5-dimethylpyrazol-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 71240426
2-(2,6-dimethylphenyl)-4-(3,3-dimethylpiperidin-1-yl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 71240451
N-benzyl-2-(4-tert-butylphenyl)-N,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 16014553
US11186582, Example 163
CID 118471714
2-(4-tert-butylphenyl)-5-methyl-N,N-dipropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 16014551
1-benzyl-6-(4-methylphenyl)-3-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
CID 23604755
N-benzyl-N,5-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 23608604
6-(3,4-dimethylphenyl)-3-methyl-1-propyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
CID 19497843
4-(difluoromethyl)-6-(3,4-dimethylphenyl)-3-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine
CID 19497887
1-butyl-6-(3,4-dimethylphenyl)-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
CID 19589079
12-(3-Ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 22341348
6-(2-Fluoro-4,6-dimethylphenyl)-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 58964844

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine?
The IUPAC name of 5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine (CID 123353661) is 5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine.
What is the SMILES notation for 5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine?
The canonical SMILES for 5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine is CCCCC1CC2(c3nc(C45CCC(CC4)CC5)nc(-c4cc(F)c(C)c(-c5cc(N(C(C)C)C(C)C)[n+](C)n5C)c4)c3C)CCC1CC2.
What is the InChIKey of 5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine?
The InChIKey is BTWXLQADLZEKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63FN5/c1-10-11-12-33-26-43(21-16-32(33)17-22-43)40-30(7)39(45-41(46-40)42-18-13-31(14-19-42)15-20-42)34-23-35(29(6)36(44)24-34)37-25-38(48(9)47(37)8)49(27(2)3)28(4)5/h23-25,27-28,31-33H,10-22,26H2,1-9H3/q+1.
What are the key properties of 5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine?
5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine has a molecular weight of 669.01 g/mol, XLogP of 10.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine is sourced from PubChem (CID 123353661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).