[2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate

C33H50N2O3 — CID 22085460

IUPAC[2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCCOc1ccc(-c2ncc(OC(=O)C3CCC(CCCC(C)C)CC3)cn2)cc1
InChIInChI=1S/C33H50N2O3/c1-4-5-6-7-8-9-10-11-23-37-30-21-19-28(20-22-30)32-34-24-31(25-35-32)38-33(36)29-17-15-27(16-18-29)14-12-13-26(2)3/h19-22,24-27,29H,4-18,23H2,1-3H3
InChIKeyYIKWPEQDEXFFBM-UHFFFAOYSA-N
MW522.77 g/mol
LogP9.20
Rot. Bonds17

About [2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate

[2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate (PubChem CID 22085460) has the molecular formula C33H50N2O3 and a molecular weight of 522.77 g/mol. Its IUPAC name is [2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate
PubChem CID22085460
Molecular FormulaC33H50N2O3
Molecular Weight522.77 g/mol
Exact Mass522.38
IUPAC Name[2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCCOc1ccc(-c2ncc(OC(=O)C3CCC(CCCC(C)C)CC3)cn2)cc1
InChIInChI=1S/C33H50N2O3/c1-4-5-6-7-8-9-10-11-23-37-30-21-19-28(20-22-30)32-34-24-31(25-35-32)38-33(36)29-17-15-27(16-18-29)14-12-13-26(2)3/h19-22,24-27,29H,4-18,23H2,1-3H3
InChIKeyYIKWPEQDEXFFBM-UHFFFAOYSA-N
XLogP9.20
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 59.20
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-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843
[4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 58671893
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
[5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate
CID 54452770
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
CID 70432166
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine
CID 19083480
5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
CID 19839865
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662

Frequently Asked Questions

What is the IUPAC name of [2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate (CID 22085460) is [2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate is CCCCCCCCCCOc1ccc(-c2ncc(OC(=O)C3CCC(CCCC(C)C)CC3)cn2)cc1.
What is the InChIKey of [2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate?
The InChIKey is YIKWPEQDEXFFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O3/c1-4-5-6-7-8-9-10-11-23-37-30-21-19-28(20-22-30)32-34-24-31(25-35-32)38-33(36)29-17-15-27(16-18-29)14-12-13-26(2)3/h19-22,24-27,29H,4-18,23H2,1-3H3.
What are the key properties of [2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate?
[2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate has a molecular weight of 522.77 g/mol, XLogP of 9.20, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 22085460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).