3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate

C28H42N2O3 — CID 23180688

IUPAC3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ncc(C(=O)OCCC(C)CCCCC)cn2)cc1
InChIInChI=1S/C28H42N2O3/c1-4-6-8-9-10-12-19-32-26-16-14-24(15-17-26)27-29-21-25(22-30-27)28(31)33-20-18-23(3)13-11-7-5-2/h14-17,21-23H,4-13,18-20H2,1-3H3
InChIKeyPVZGYQRUNLVRTB-UHFFFAOYSA-N
MW454.66 g/mol
LogP7.65
Rot. Bonds17

About 3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate

3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate (PubChem CID 23180688) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
PubChem CID23180688
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ncc(C(=O)OCCC(C)CCCCC)cn2)cc1
InChIInChI=1S/C28H42N2O3/c1-4-6-8-9-10-12-19-32-26-16-14-24(15-17-26)27-29-21-25(22-30-27)28(31)33-20-18-23(3)13-11-7-5-2/h14-17,21-23H,4-13,18-20H2,1-3H3
InChIKeyPVZGYQRUNLVRTB-UHFFFAOYSA-N
XLogP7.65
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 20667892
6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate
CID 23180651
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
CID 70363824
[4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate
CID 139882304
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843796
2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine
CID 23180675
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309

Frequently Asked Questions

What is the IUPAC name of 3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate?
The IUPAC name of 3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate (CID 23180688) is 3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for 3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for 3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate is CCCCCCCCOc1ccc(-c2ncc(C(=O)OCCC(C)CCCCC)cn2)cc1.
What is the InChIKey of 3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate?
The InChIKey is PVZGYQRUNLVRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-4-6-8-9-10-12-19-32-26-16-14-24(15-17-26)27-29-21-25(22-30-27)28(31)33-20-18-23(3)13-11-7-5-2/h14-17,21-23H,4-13,18-20H2,1-3H3.
What are the key properties of 3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate?
3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate has a molecular weight of 454.66 g/mol, XLogP of 7.65, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 23180688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).