7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium

C26H31N4+ — CID 158606850

IUPAC7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium
SMILESCc1cc(C)c(C)c(-c2c3c(nc[n+]2C)C(c2cnc(CC(C)(C)C)cn2)=CC3)c1
InChIInChI=1S/C26H31N4/c1-16-10-17(2)18(3)22(11-16)25-21-9-8-20(24(21)29-15-30(25)7)23-14-27-19(13-28-23)12-26(4,5)6/h8,10-11,13-15H,9,12H2,1-7H3/q+1
InChIKeyOKTMMCHUSHIXTC-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.86
Rot. Bonds3

About 7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium

7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium (PubChem CID 158606850) has the molecular formula C26H31N4+ and a molecular weight of 399.56 g/mol. Its IUPAC name is 7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium.

Molecular Properties

Compound Name7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium
PubChem CID158606850
Molecular FormulaC26H31N4+
Molecular Weight399.56 g/mol
Exact Mass399.25
IUPAC Name7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium
SMILESCc1cc(C)c(C)c(-c2c3c(nc[n+]2C)C(c2cnc(CC(C)(C)C)cn2)=CC3)c1
InChIInChI=1S/C26H31N4/c1-16-10-17(2)18(3)22(11-16)25-21-9-8-20(24(21)29-15-30(25)7)23-14-27-19(13-28-23)12-26(4,5)6/h8,10-11,13-15H,9,12H2,1-7H3/q+1
InChIKeyOKTMMCHUSHIXTC-UHFFFAOYSA-N
XLogP4.86
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-(1,3,5-triazin-2-yl)-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium
CID 161128615
3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium
CID 158549485
5-methyl-6-(2,3,5-trimethylphenyl)-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 157214923
7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
CID 159757647
6-(2-cyclopentylpyrimidin-5-yl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;6-[2-(2,2-dimethylpropyl)pyrimidin-5-yl]-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-6-[2-(2-methylpropyl)pyrimidin-5-yl]-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-6-(5-methylpyrazin-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-6-(2-methylpyrimidin-5-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-6-(2-propan-2-ylpyrimidin-5-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium
CID 159005863
6-(6-cyclopentyl-3-pyridinyl)-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-[6-(2,2-dimethylpropyl)-3-pyridinyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-6-[6-(2-methylpropyl)-3-pyridinyl]-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-6-(2-methylpyrimidin-5-yl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 158776482
3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 160742303
2-(4,6-dimethyl-3H-inden-1-yl)-6-fluoroquinoline
CID 148610022
6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 159715529
7,19-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 158883269
6-(3,5-dimethylphenyl)-4-[4-(2,2-dimethylpropyl)phenyl]pyridine-3-carbonitrile
CID 164796417
5-(2-cyclopentylpyrimidin-5-yl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;5-[2-(2,2-dimethylpropyl)pyrimidin-5-yl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5-(5-methylpyrazin-2-yl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5-(5-propan-2-ylpyrazin-2-yl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 158135474

Frequently Asked Questions

What is the IUPAC name of 7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium?
The IUPAC name of 7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium (CID 158606850) is 7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium.
What is the SMILES notation for 7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium?
The canonical SMILES for 7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium is Cc1cc(C)c(C)c(-c2c3c(nc[n+]2C)C(c2cnc(CC(C)(C)C)cn2)=CC3)c1.
What is the InChIKey of 7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium?
The InChIKey is OKTMMCHUSHIXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N4/c1-16-10-17(2)18(3)22(11-16)25-21-9-8-20(24(21)29-15-30(25)7)23-14-27-19(13-28-23)12-26(4,5)6/h8,10-11,13-15H,9,12H2,1-7H3/q+1.
What are the key properties of 7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium?
7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium has a molecular weight of 399.56 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium is sourced from PubChem (CID 158606850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).