5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine

C26H27F3N2 — CID 20708946

IUPAC5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine
SMILESCCCCC1CCC(c2cnc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C26H27F3N2/c1-2-3-4-17-5-7-18(8-6-17)21-15-30-26(31-16-21)20-9-11-22(24(28)14-20)19-10-12-23(27)25(29)13-19/h9-18H,2-8H2,1H3
InChIKeyMDONHYQRSAWZLY-UHFFFAOYSA-N
MW424.51 g/mol
LogP7.69
Rot. Bonds6

About 5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine

5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine (PubChem CID 20708946) has the molecular formula C26H27F3N2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine
PubChem CID20708946
Molecular FormulaC26H27F3N2
Molecular Weight424.51 g/mol
Exact Mass424.21
IUPAC Name5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine
SMILESCCCCC1CCC(c2cnc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C26H27F3N2/c1-2-3-4-17-5-7-18(8-6-17)21-15-30-26(31-16-21)20-9-11-22(24(28)14-20)19-10-12-23(27)25(29)13-19/h9-18H,2-8H2,1H3
InChIKeyMDONHYQRSAWZLY-UHFFFAOYSA-N
XLogP7.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
CID 18650816
2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
CID 58383611
5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine
CID 21270920
2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine
CID 163887093
2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine
CID 21270888
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene
CID 67805684
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2,3-difluoro-5-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688098
4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 58383569

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine?
The IUPAC name of 5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine (CID 20708946) is 5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine.
What is the SMILES notation for 5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine?
The canonical SMILES for 5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine is CCCCC1CCC(c2cnc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine?
The InChIKey is MDONHYQRSAWZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2/c1-2-3-4-17-5-7-18(8-6-17)21-15-30-26(31-16-21)20-9-11-22(24(28)14-20)19-10-12-23(27)25(29)13-19/h9-18H,2-8H2,1H3.
What are the key properties of 5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine?
5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine has a molecular weight of 424.51 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine is sourced from PubChem (CID 20708946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).