[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate

C24H29N3O2 — CID 606843

IUPAC[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(=O)Oc2cnc(-c3ccc(C#N)cc3)nc2)CC1
InChIInChI=1S/C24H29N3O2/c1-2-3-4-5-6-18-7-13-21(14-8-18)24(28)29-22-16-26-23(27-17-22)20-11-9-19(15-25)10-12-20/h9-12,16-18,21H,2-8,13-14H2,1H3
InChIKeyRBAPAJQEVLQUBZ-UHFFFAOYSA-N
MW391.52 g/mol
LogP5.70
Rot. Bonds8

About [2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate

[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate (PubChem CID 606843) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is [2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
PubChem CID606843
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(=O)Oc2cnc(-c3ccc(C#N)cc3)nc2)CC1
InChIInChI=1S/C24H29N3O2/c1-2-3-4-5-6-18-7-13-21(14-8-18)24(28)29-22-16-26-23(27-17-22)20-11-9-19(15-25)10-12-20/h9-12,16-18,21H,2-8,13-14H2,1H3
InChIKeyRBAPAJQEVLQUBZ-UHFFFAOYSA-N
XLogP5.70
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.70
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-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate
CID 22085460
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
CID 70432166
[4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 58671893
(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54002942
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate
CID 70559218

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate?
The IUPAC name of [2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate (CID 606843) is [2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate is CCCCCCC1CCC(C(=O)Oc2cnc(-c3ccc(C#N)cc3)nc2)CC1.
What is the InChIKey of [2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate?
The InChIKey is RBAPAJQEVLQUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-2-3-4-5-6-18-7-13-21(14-8-18)24(28)29-22-16-26-23(27-17-22)20-11-9-19(15-25)10-12-20/h9-12,16-18,21H,2-8,13-14H2,1H3.
What are the key properties of [2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate?
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate has a molecular weight of 391.52 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate is sourced from PubChem (CID 606843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).