5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine

C32H52N2 — CID 139803494

IUPAC5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine
SMILESCCCCCCCCCCCc1ccc(-c2ncc(CCCCCCCCC(C)C)cn2)cc1
InChIInChI=1S/C32H52N2/c1-4-5-6-7-8-9-10-14-17-20-29-22-24-31(25-23-29)32-33-26-30(27-34-32)21-18-15-12-11-13-16-19-28(2)3/h22-28H,4-21H2,1-3H3
InChIKeyYWXDXAGVDMSQMQ-UHFFFAOYSA-N
MW464.78 g/mol
LogP10.15
Rot. Bonds20

About 5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine

5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine (PubChem CID 139803494) has the molecular formula C32H52N2 and a molecular weight of 464.78 g/mol. Its IUPAC name is 5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine.

Molecular Properties

Compound Name5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine
PubChem CID139803494
Molecular FormulaC32H52N2
Molecular Weight464.78 g/mol
Exact Mass464.41
IUPAC Name5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine
SMILESCCCCCCCCCCCc1ccc(-c2ncc(CCCCCCCCC(C)C)cn2)cc1
InChIInChI=1S/C32H52N2/c1-4-5-6-7-8-9-10-14-17-20-29-22-24-31(25-23-29)32-33-26-30(27-34-32)21-18-15-12-11-13-16-19-28(2)3/h22-28H,4-21H2,1-3H3
InChIKeyYWXDXAGVDMSQMQ-UHFFFAOYSA-N
XLogP10.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 510.15
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-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine
CID 139601503
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
2-[4-(8-methyldecyl)phenyl]-5-undecylpyrimidine
CID 139803548
2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine
CID 139803447
5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803495

Frequently Asked Questions

What is the IUPAC name of 5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine?
The IUPAC name of 5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine (CID 139803494) is 5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine.
What is the SMILES notation for 5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine?
The canonical SMILES for 5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine is CCCCCCCCCCCc1ccc(-c2ncc(CCCCCCCCC(C)C)cn2)cc1.
What is the InChIKey of 5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine?
The InChIKey is YWXDXAGVDMSQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2/c1-4-5-6-7-8-9-10-14-17-20-29-22-24-31(25-23-29)32-33-26-30(27-34-32)21-18-15-12-11-13-16-19-28(2)3/h22-28H,4-21H2,1-3H3.
What are the key properties of 5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine?
5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine has a molecular weight of 464.78 g/mol, XLogP of 10.15, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine is sourced from PubChem (CID 139803494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).