2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine

C33H43N3 — CID 19008156

IUPAC2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine
SMILESCCCCCC1CCC(c2cnc(-c3ccccc3)nc2)CC1.CCCCCc1ccccc1C#N
InChIInChI=1S/C21H28N2.C12H15N/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;1-2-3-4-7-11-8-5-6-9-12(11)10-13/h4,6-7,9-10,15-18H,2-3,5,8,11-14H2,1H3;5-6,8-9H,2-4,7H2,1H3
InChIKeyUHNZZLXGCNLFTN-UHFFFAOYSA-N
MW481.73 g/mol
LogP9.29
Rot. Bonds10

About 2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine

2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine (PubChem CID 19008156) has the molecular formula C33H43N3 and a molecular weight of 481.73 g/mol. Its IUPAC name is 2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine
PubChem CID19008156
Molecular FormulaC33H43N3
Molecular Weight481.73 g/mol
Exact Mass481.35
IUPAC Name2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine
SMILESCCCCCC1CCC(c2cnc(-c3ccccc3)nc2)CC1.CCCCCc1ccccc1C#N
InChIInChI=1S/C21H28N2.C12H15N/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;1-2-3-4-7-11-8-5-6-9-12(11)10-13/h4,6-7,9-10,15-18H,2-3,5,8,11-14H2,1H3;5-6,8-9H,2-4,7H2,1H3
InChIKeyUHNZZLXGCNLFTN-UHFFFAOYSA-N
XLogP9.29
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.73
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine
CID 19008187
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine
CID 21270888
4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile
CID 70492919
4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile
CID 70492850
5-(4-pentylcyclohexyl)-2-(4-propan-2-ylphenyl)pyrimidine
CID 58862882
5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine
CID 21270920
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine
CID 19839897
1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile
CID 18644684
5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile
CID 18646809
5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
CID 19839865

Frequently Asked Questions

What is the IUPAC name of 2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine?
The IUPAC name of 2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine (CID 19008156) is 2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine.
What is the SMILES notation for 2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine?
The canonical SMILES for 2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine is CCCCCC1CCC(c2cnc(-c3ccccc3)nc2)CC1.CCCCCc1ccccc1C#N.
What is the InChIKey of 2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine?
The InChIKey is UHNZZLXGCNLFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2.C12H15N/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;1-2-3-4-7-11-8-5-6-9-12(11)10-13/h4,6-7,9-10,15-18H,2-3,5,8,11-14H2,1H3;5-6,8-9H,2-4,7H2,1H3.
What are the key properties of 2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine?
2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine has a molecular weight of 481.73 g/mol, XLogP of 9.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine is sourced from PubChem (CID 19008156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).