2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine

C29H46N2 — CID 139803510

IUPAC2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(CCCCCCCC(C)CC)cc2)nc1
InChIInChI=1S/C29H46N2/c1-4-6-7-8-11-15-18-27-23-30-29(31-24-27)28-21-19-26(20-22-28)17-14-12-9-10-13-16-25(3)5-2/h19-25H,4-18H2,1-3H3
InChIKeyHUMYQSRIMBXSAE-UHFFFAOYSA-N
MW422.70 g/mol
LogP8.98
Rot. Bonds17

About 2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine

2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine (PubChem CID 139803510) has the molecular formula C29H46N2 and a molecular weight of 422.70 g/mol. Its IUPAC name is 2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine
PubChem CID139803510
Molecular FormulaC29H46N2
Molecular Weight422.70 g/mol
Exact Mass422.37
IUPAC Name2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(CCCCCCCC(C)CC)cc2)nc1
InChIInChI=1S/C29H46N2/c1-4-6-7-8-11-15-18-27-23-30-29(31-24-27)28-21-19-26(20-22-28)17-14-12-9-10-13-16-25(3)5-2/h19-25H,4-18H2,1-3H3
InChIKeyHUMYQSRIMBXSAE-UHFFFAOYSA-N
XLogP8.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 58.98
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

5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803495
5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine
CID 139803515
5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine
CID 139803508
2-[4-(8-methyldecyl)phenyl]-5-undecylpyrimidine
CID 139803548
2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine
CID 139803447
2-[4-(7-methylnonyl)phenyl]-5-tridecylpyrimidine
CID 139803411
5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine
CID 139626601
2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine
CID 139803505
5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803494
5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine
CID 139601503
2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
CID 139803492
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine (CID 139803510) is 2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(CCCCCCCC(C)CC)cc2)nc1.
What is the InChIKey of 2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine?
The InChIKey is HUMYQSRIMBXSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2/c1-4-6-7-8-11-15-18-27-23-30-29(31-24-27)28-21-19-26(20-22-28)17-14-12-9-10-13-16-25(3)5-2/h19-25H,4-18H2,1-3H3.
What are the key properties of 2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine?
2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine has a molecular weight of 422.70 g/mol, XLogP of 8.98, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine is sourced from PubChem (CID 139803510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).