3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium

C25H29N4+ — CID 158549485

IUPAC3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium
SMILESCc1cc(C)c(C)c(-c2c3c(nc[n+]2C)C=C(c2cnc(CC(C)C)cn2)C3)c1
InChIInChI=1S/C25H29N4/c1-15(2)7-20-12-27-24(13-26-20)19-10-22-23(11-19)28-14-29(6)25(22)21-9-16(3)8-17(4)18(21)5/h8-9,11-15H,7,10H2,1-6H3/q+1
InChIKeyMQYOUGCJUHLGNQ-UHFFFAOYSA-N
MW385.54 g/mol
LogP4.58
Rot. Bonds4

About 3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium

3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium (PubChem CID 158549485) has the molecular formula C25H29N4+ and a molecular weight of 385.54 g/mol. Its IUPAC name is 3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium.

Molecular Properties

Compound Name3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium
PubChem CID158549485
Molecular FormulaC25H29N4+
Molecular Weight385.54 g/mol
Exact Mass385.24
IUPAC Name3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium
SMILESCc1cc(C)c(C)c(-c2c3c(nc[n+]2C)C=C(c2cnc(CC(C)C)cn2)C3)c1
InChIInChI=1S/C25H29N4/c1-15(2)7-20-12-27-24(13-26-20)19-10-22-23(11-19)28-14-29(6)25(22)21-9-16(3)8-17(4)18(21)5/h8-9,11-15H,7,10H2,1-6H3/q+1
InChIKeyMQYOUGCJUHLGNQ-UHFFFAOYSA-N
XLogP4.58
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 54.58
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

7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium
CID 158606850
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
3-methyl-7-(1,3,5-triazin-2-yl)-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium
CID 161128615
2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 176592527
1-methyl-7-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)pyrido[2,3-b]pyrazin-1-ium
CID 123976540
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
1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium
CID 169055457
7-methyl-8-(2-methylphenyl)-2-(2-methylpropyl)-1,7-naphthyridin-7-ium;3-methyl-4-(2-methylphenyl)pyrido[2,3-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)pyrido[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)pyrido[3,4-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)pyrido[4,3-d]pyrimidin-3-ium;6-methyl-2-propan-2-yl-5-(2,3,5-trimethylphenyl)-1,6-naphthyridin-6-ium;6-methyl-5-(2,3,5-trimethylphenyl)-1,6-naphthyridin-6-ium
CID 157133638
4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(2-methylpropyl)quinazolin-3-ium
CID 166054503
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium?
The IUPAC name of 3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium (CID 158549485) is 3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium.
What is the SMILES notation for 3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium?
The canonical SMILES for 3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium is Cc1cc(C)c(C)c(-c2c3c(nc[n+]2C)C=C(c2cnc(CC(C)C)cn2)C3)c1.
What is the InChIKey of 3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium?
The InChIKey is MQYOUGCJUHLGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N4/c1-15(2)7-20-12-27-24(13-26-20)19-10-22-23(11-19)28-14-29(6)25(22)21-9-16(3)8-17(4)18(21)5/h8-9,11-15H,7,10H2,1-6H3/q+1.
What are the key properties of 3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium?
3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium has a molecular weight of 385.54 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium is sourced from PubChem (CID 158549485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).