5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine

C24H36N2O — CID 14178076

IUPAC5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(OCCCC(C)CC)cc2)nc1
InChIInChI=1S/C24H36N2O/c1-4-6-7-8-9-12-21-18-25-24(26-19-21)22-13-15-23(16-14-22)27-17-10-11-20(3)5-2/h13-16,18-20H,4-12,17H2,1-3H3
InChIKeyGQKAYGMSTQTYDR-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.86
Rot. Bonds13

About 5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine

5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine (PubChem CID 14178076) has the molecular formula C24H36N2O and a molecular weight of 368.56 g/mol. Its IUPAC name is 5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
PubChem CID14178076
Molecular FormulaC24H36N2O
Molecular Weight368.56 g/mol
Exact Mass368.28
IUPAC Name5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(OCCCC(C)CC)cc2)nc1
InChIInChI=1S/C24H36N2O/c1-4-6-7-8-9-12-21-18-25-24(26-19-21)22-13-15-23(16-14-22)27-17-10-11-20(3)5-2/h13-16,18-20H,4-12,17H2,1-3H3
InChIKeyGQKAYGMSTQTYDR-UHFFFAOYSA-N
XLogP6.86
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.86
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

5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine
CID 67815863
2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine
CID 18611646
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
CID 15476090
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine
CID 139803515
5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803495
2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine
CID 139803510

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine?
The IUPAC name of 5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine (CID 14178076) is 5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine?
The canonical SMILES for 5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine is CCCCCCCc1cnc(-c2ccc(OCCCC(C)CC)cc2)nc1.
What is the InChIKey of 5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine?
The InChIKey is GQKAYGMSTQTYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O/c1-4-6-7-8-9-12-21-18-25-24(26-19-21)22-13-15-23(16-14-22)27-17-10-11-20(3)5-2/h13-16,18-20H,4-12,17H2,1-3H3.
What are the key properties of 5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine?
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine has a molecular weight of 368.56 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine is sourced from PubChem (CID 14178076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).