1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine

C33H46N2 — CID 19008187

IUPAC1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine
SMILESCCCCCC1CCC(c2cnc(-c3ccccc3)nc2)CC1.CCCCCc1ccccc1C
InChIInChI=1S/C21H28N2.C12H18/c1-2-3-5-8-17-11-13-18(14-12-17)20-15-22-21(23-16-20)19-9-6-4-7-10-19;1-3-4-5-9-12-10-7-6-8-11(12)2/h4,6-7,9-10,15-18H,2-3,5,8,11-14H2,1H3;6-8,10H,3-5,9H2,1-2H3
InChIKeyWOFWTRNSMYSWEN-UHFFFAOYSA-N
MW470.75 g/mol
LogP9.73
Rot. Bonds10

About 1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine

1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine (PubChem CID 19008187) has the molecular formula C33H46N2 and a molecular weight of 470.75 g/mol. Its IUPAC name is 1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine
PubChem CID19008187
Molecular FormulaC33H46N2
Molecular Weight470.75 g/mol
Exact Mass470.37
IUPAC Name1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine
SMILESCCCCCC1CCC(c2cnc(-c3ccccc3)nc2)CC1.CCCCCc1ccccc1C
InChIInChI=1S/C21H28N2.C12H18/c1-2-3-5-8-17-11-13-18(14-12-17)20-15-22-21(23-16-20)19-9-6-4-7-10-19;1-3-4-5-9-12-10-7-6-8-11(12)2/h4,6-7,9-10,15-18H,2-3,5,8,11-14H2,1H3;6-8,10H,3-5,9H2,1-2H3
InChIKeyWOFWTRNSMYSWEN-UHFFFAOYSA-N
XLogP9.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine
CID 19008156
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine
CID 21270888
5-(4-pentylcyclohexyl)-2-(4-propan-2-ylphenyl)pyrimidine
CID 58862882
5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine
CID 21270920
5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine
CID 19839897
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
2-(4-methylphenyl)-5-(4-propylcyclohexyl)pyrimidine
CID 134353176
5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
CID 19839865
2-(4-fluorophenyl)-5-[4-(4-octylcyclohexyl)phenyl]pyrimidine
CID 18650826
1-methyl-2-pentylbenzene
CID 524553
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine?
The IUPAC name of 1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine (CID 19008187) is 1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine.
What is the SMILES notation for 1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine?
The canonical SMILES for 1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine is CCCCCC1CCC(c2cnc(-c3ccccc3)nc2)CC1.CCCCCc1ccccc1C.
What is the InChIKey of 1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine?
The InChIKey is WOFWTRNSMYSWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2.C12H18/c1-2-3-5-8-17-11-13-18(14-12-17)20-15-22-21(23-16-20)19-9-6-4-7-10-19;1-3-4-5-9-12-10-7-6-8-11(12)2/h4,6-7,9-10,15-18H,2-3,5,8,11-14H2,1H3;6-8,10H,3-5,9H2,1-2H3.
What are the key properties of 1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine?
1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine has a molecular weight of 470.75 g/mol, XLogP of 9.73, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine is sourced from PubChem (CID 19008187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).