5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine

C26H34F2N2O — CID 67968682

IUPAC5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine
SMILESCCCC1CCC(c2ncc(-c3ccc(C4CCC(CC)CC4)c(F)c3F)cn2)OC1
InChIInChI=1S/C26H34F2N2O/c1-3-5-18-8-13-23(31-16-18)26-29-14-20(15-30-26)22-12-11-21(24(27)25(22)28)19-9-6-17(4-2)7-10-19/h11-12,14-15,17-19,23H,3-10,13,16H2,1-2H3
InChIKeyRDHMDBBTTYLBFI-UHFFFAOYSA-N
MW428.57 g/mol
LogP7.37
Rot. Bonds6

About 5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine

5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine (PubChem CID 67968682) has the molecular formula C26H34F2N2O and a molecular weight of 428.57 g/mol. Its IUPAC name is 5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine.

Molecular Properties

Compound Name5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine
PubChem CID67968682
Molecular FormulaC26H34F2N2O
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine
SMILESCCCC1CCC(c2ncc(-c3ccc(C4CCC(CC)CC4)c(F)c3F)cn2)OC1
InChIInChI=1S/C26H34F2N2O/c1-3-5-18-8-13-23(31-16-18)26-29-14-20(15-30-26)22-12-11-21(24(27)25(22)28)19-9-6-17(4-2)7-10-19/h11-12,14-15,17-19,23H,3-10,13,16H2,1-2H3
InChIKeyRDHMDBBTTYLBFI-UHFFFAOYSA-N
XLogP7.37
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
CID 118593500
2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-5-(6-propyloxan-3-yl)pyridine
CID 67968653
5-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-2-ethylpyrimidine
CID 67968630
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738
2,3-difluoro-1-(4-fluorophenyl)-4-(4-propylcyclohexyl)benzene
CID 118593483
2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 58535700
2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 76816033
2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine
CID 67968694
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730623
2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593448
2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963675

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine?
The IUPAC name of 5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine (CID 67968682) is 5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine.
What is the SMILES notation for 5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine?
The canonical SMILES for 5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine is CCCC1CCC(c2ncc(-c3ccc(C4CCC(CC)CC4)c(F)c3F)cn2)OC1.
What is the InChIKey of 5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine?
The InChIKey is RDHMDBBTTYLBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O/c1-3-5-18-8-13-23(31-16-18)26-29-14-20(15-30-26)22-12-11-21(24(27)25(22)28)19-9-6-17(4-2)7-10-19/h11-12,14-15,17-19,23H,3-10,13,16H2,1-2H3.
What are the key properties of 5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine?
5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine has a molecular weight of 428.57 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine is sourced from PubChem (CID 67968682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).