5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine

C31H50N2 — CID 139601653

IUPAC5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine
SMILESCCCCCCCCCc1ccccc1-c1ncc(CCCCCCCCCC(C)C)cn1
InChIInChI=1S/C31H50N2/c1-4-5-6-7-9-14-17-22-29-23-18-19-24-30(29)31-32-25-28(26-33-31)21-16-13-11-8-10-12-15-20-27(2)3/h18-19,23-27H,4-17,20-22H2,1-3H3
InChIKeyRCGWEXINUBSUMZ-UHFFFAOYSA-N
MW450.76 g/mol
LogP9.76
Rot. Bonds19

About 5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine

5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine (PubChem CID 139601653) has the molecular formula C31H50N2 and a molecular weight of 450.76 g/mol. Its IUPAC name is 5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine.

Molecular Properties

Compound Name5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine
PubChem CID139601653
Molecular FormulaC31H50N2
Molecular Weight450.76 g/mol
Exact Mass450.40
IUPAC Name5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine
SMILESCCCCCCCCCc1ccccc1-c1ncc(CCCCCCCCCC(C)C)cn1
InChIInChI=1S/C31H50N2/c1-4-5-6-7-9-14-17-22-29-23-18-19-24-30(29)31-32-25-28(26-33-31)21-16-13-11-8-10-12-15-20-27(2)3/h18-19,23-27H,4-17,20-22H2,1-3H3
InChIKeyRCGWEXINUBSUMZ-UHFFFAOYSA-N
XLogP9.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.76
LogP ≤ 59.76
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
5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine
CID 139601503
2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
CID 139803492
2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine
CID 21197036
3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol
CID 135674976
2-(2-hexoxyphenyl)-5-octylpyrimidine
CID 19840010
2-(5-heptylpyrimidin-2-yl)benzonitrile
CID 21388844
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
5-(9-methyldecyl)-2-[4-(9-methyldecyl)phenyl]pyrimidine
CID 139601485

Frequently Asked Questions

What is the IUPAC name of 5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine?
The IUPAC name of 5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine (CID 139601653) is 5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine.
What is the SMILES notation for 5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine?
The canonical SMILES for 5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine is CCCCCCCCCc1ccccc1-c1ncc(CCCCCCCCCC(C)C)cn1.
What is the InChIKey of 5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine?
The InChIKey is RCGWEXINUBSUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2/c1-4-5-6-7-9-14-17-22-29-23-18-19-24-30(29)31-32-25-28(26-33-31)21-16-13-11-8-10-12-15-20-27(2)3/h18-19,23-27H,4-17,20-22H2,1-3H3.
What are the key properties of 5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine?
5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine has a molecular weight of 450.76 g/mol, XLogP of 9.76, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine is sourced from PubChem (CID 139601653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).