2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine

C38H44F2N4 — CID 163887093

IUPAC2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine
SMILESCCCC1CCC(c2cnc(-c3ccc(F)c(-c4cc(-c5ncc(C6CCC(CCC)CC6)cn5)ccc4F)c3)nc2)CC1
InChIInChI=1S/C38H44F2N4/c1-3-5-25-7-11-27(12-8-25)31-21-41-37(42-22-31)29-15-17-35(39)33(19-29)34-20-30(16-18-36(34)40)38-43-23-32(24-44-38)28-13-9-26(6-4-2)10-14-28/h15-28H,3-14H2,1-2H3
InChIKeyPYHSSXQSZAFNDR-UHFFFAOYSA-N
MW594.79 g/mol
LogP10.69
Rot. Bonds9

About 2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine

2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine (PubChem CID 163887093) has the molecular formula C38H44F2N4 and a molecular weight of 594.79 g/mol. Its IUPAC name is 2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine.

Molecular Properties

Compound Name2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine
PubChem CID163887093
Molecular FormulaC38H44F2N4
Molecular Weight594.79 g/mol
Exact Mass594.35
IUPAC Name2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine
SMILESCCCC1CCC(c2cnc(-c3ccc(F)c(-c4cc(-c5ncc(C6CCC(CCC)CC6)cn5)ccc4F)c3)nc2)CC1
InChIInChI=1S/C38H44F2N4/c1-3-5-25-7-11-27(12-8-25)31-21-41-37(42-22-31)29-15-17-35(39)33(19-29)34-20-30(16-18-36(34)40)38-43-23-32(24-44-38)28-13-9-26(6-4-2)10-14-28/h15-28H,3-14H2,1-2H3
InChIKeyPYHSSXQSZAFNDR-UHFFFAOYSA-N
XLogP10.69
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.79
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine
CID 20708946
2-(4-methylphenyl)-5-(4-propylcyclohexyl)pyrimidine
CID 134353176
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
CID 18650816
2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine
CID 21270888
5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine
CID 21270920
2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine
CID 19386309
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
1-chloro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118912523
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
1,2-difluoro-4-[4-[(4-propylcyclohexyl)methyl]cyclohexyl]benzene
CID 20657061
2-fluoro-4-(4-methylphenyl)-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 121399728
2-(2-fluoro-4-propylphenyl)-5-(4-propylcyclohexyl)pyridine
CID 19101251

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine?
The IUPAC name of 2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine (CID 163887093) is 2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine.
What is the SMILES notation for 2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine?
The canonical SMILES for 2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine is CCCC1CCC(c2cnc(-c3ccc(F)c(-c4cc(-c5ncc(C6CCC(CCC)CC6)cn5)ccc4F)c3)nc2)CC1.
What is the InChIKey of 2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine?
The InChIKey is PYHSSXQSZAFNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2N4/c1-3-5-25-7-11-27(12-8-25)31-21-41-37(42-22-31)29-15-17-35(39)33(19-29)34-20-30(16-18-36(34)40)38-43-23-32(24-44-38)28-13-9-26(6-4-2)10-14-28/h15-28H,3-14H2,1-2H3.
What are the key properties of 2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine?
2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine has a molecular weight of 594.79 g/mol, XLogP of 10.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine is sourced from PubChem (CID 163887093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).