5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine

C29H46N2 — CID 139601503

IUPAC5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine
SMILESCCCCCCCCCc1ccc(-c2ncc(CCCCCCCC(C)C)cn2)cc1
InChIInChI=1S/C29H46N2/c1-4-5-6-7-8-11-14-17-26-19-21-28(22-20-26)29-30-23-27(24-31-29)18-15-12-9-10-13-16-25(2)3/h19-25H,4-18H2,1-3H3
InChIKeyADTHMVMZMRNSRB-UHFFFAOYSA-N
MW422.70 g/mol
LogP8.98
Rot. Bonds17

About 5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine

5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine (PubChem CID 139601503) has the molecular formula C29H46N2 and a molecular weight of 422.70 g/mol. Its IUPAC name is 5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine.

Molecular Properties

Compound Name5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine
PubChem CID139601503
Molecular FormulaC29H46N2
Molecular Weight422.70 g/mol
Exact Mass422.37
IUPAC Name5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine
SMILESCCCCCCCCCc1ccc(-c2ncc(CCCCCCCC(C)C)cn2)cc1
InChIInChI=1S/C29H46N2/c1-4-5-6-7-8-11-14-17-26-19-21-28(22-20-26)29-30-23-27(24-31-29)18-15-12-9-10-13-16-25(2)3/h19-25H,4-18H2,1-3H3
InChIKeyADTHMVMZMRNSRB-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-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
2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
CID 139803492
5-(9-methyldecyl)-2-[4-(9-methyldecyl)phenyl]pyrimidine
CID 139601485
2-[4-(7-methylnonyl)phenyl]-5-tridecylpyrimidine
CID 139803411
5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine
CID 139803515
2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine
CID 139803510
5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine
CID 139803508
5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803495
2-[4-(8-methyldecyl)phenyl]-5-undecylpyrimidine
CID 139803548
2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine
CID 139803447

Frequently Asked Questions

What is the IUPAC name of 5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine?
The IUPAC name of 5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine (CID 139601503) is 5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine.
What is the SMILES notation for 5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine?
The canonical SMILES for 5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine is CCCCCCCCCc1ccc(-c2ncc(CCCCCCCC(C)C)cn2)cc1.
What is the InChIKey of 5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine?
The InChIKey is ADTHMVMZMRNSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2/c1-4-5-6-7-8-11-14-17-26-19-21-28(22-20-26)29-30-23-27(24-31-29)18-15-12-9-10-13-16-25(2)3/h19-25H,4-18H2,1-3H3.
What are the key properties of 5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine?
5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine 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 5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine is sourced from PubChem (CID 139601503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).