2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine

C29H45FN2O — CID 18697134

IUPAC2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(OCCC(F)CCC(C)CC)cn2)cc1
InChIInChI=1S/C29H45FN2O/c1-4-6-7-8-9-10-11-12-13-25-15-17-26(18-16-25)29-31-22-28(23-32-29)33-21-20-27(30)19-14-24(3)5-2/h15-18,22-24,27H,4-14,19-21H2,1-3H3
InChIKeyXAVJHXJJYHAFEC-UHFFFAOYSA-N
MW456.69 g/mol
LogP8.76
Rot. Bonds18

About 2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine

2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine (PubChem CID 18697134) has the molecular formula C29H45FN2O and a molecular weight of 456.69 g/mol. Its IUPAC name is 2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine.

Molecular Properties

Compound Name2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine
PubChem CID18697134
Molecular FormulaC29H45FN2O
Molecular Weight456.69 g/mol
Exact Mass456.35
IUPAC Name2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(OCCC(F)CCC(C)CC)cn2)cc1
InChIInChI=1S/C29H45FN2O/c1-4-6-7-8-9-10-11-12-13-25-15-17-26(18-16-25)29-31-22-28(23-32-29)33-21-20-27(30)19-14-24(3)5-2/h15-18,22-24,27H,4-14,19-21H2,1-3H3
InChIKeyXAVJHXJJYHAFEC-UHFFFAOYSA-N
XLogP8.76
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.69
LogP ≤ 58.76
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

2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine
CID 18696843
5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697288
5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine
CID 18697020
5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697106
5-(3-fluoro-5-methyldecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697001
2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 139808152
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255
2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine
CID 18697345
2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine
CID 18697050
5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine
CID 18696977
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436
2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine
CID 18697154

Frequently Asked Questions

What is the IUPAC name of 2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine?
The IUPAC name of 2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine (CID 18697134) is 2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine.
What is the SMILES notation for 2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine?
The canonical SMILES for 2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine is CCCCCCCCCCc1ccc(-c2ncc(OCCC(F)CCC(C)CC)cn2)cc1.
What is the InChIKey of 2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine?
The InChIKey is XAVJHXJJYHAFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45FN2O/c1-4-6-7-8-9-10-11-12-13-25-15-17-26(18-16-25)29-31-22-28(23-32-29)33-21-20-27(30)19-14-24(3)5-2/h15-18,22-24,27H,4-14,19-21H2,1-3H3.
What are the key properties of 2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine?
2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine has a molecular weight of 456.69 g/mol, XLogP of 8.76, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine is sourced from PubChem (CID 18697134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).