2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine

C29H36Cl2F4N2O — CID 20576307

IUPAC2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine
SMILESCCCC1CCC(c2cnc(-c3ccc(C(F)(F)OC4CCC(C(Cl)(Cl)CC)CC4)c(F)c3F)nc2)CC1
InChIInChI=1S/C29H36Cl2F4N2O/c1-3-5-18-6-8-19(9-7-18)20-16-36-27(37-17-20)23-14-15-24(26(33)25(23)32)29(34,35)38-22-12-10-21(11-13-22)28(30,31)4-2/h14-19,21-22H,3-13H2,1-2H3
InChIKeyIRXYOCSUEDLESI-UHFFFAOYSA-N
MW575.52 g/mol
LogP9.70
Rot. Bonds9

About 2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine

2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine (PubChem CID 20576307) has the molecular formula C29H36Cl2F4N2O and a molecular weight of 575.52 g/mol. Its IUPAC name is 2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine
PubChem CID20576307
Molecular FormulaC29H36Cl2F4N2O
Molecular Weight575.52 g/mol
Exact Mass574.21
IUPAC Name2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine
SMILESCCCC1CCC(c2cnc(-c3ccc(C(F)(F)OC4CCC(C(Cl)(Cl)CC)CC4)c(F)c3F)nc2)CC1
InChIInChI=1S/C29H36Cl2F4N2O/c1-3-5-18-6-8-19(9-7-18)20-16-36-27(37-17-20)23-14-15-24(26(33)25(23)32)29(34,35)38-22-12-10-21(11-13-22)28(30,31)4-2/h14-19,21-22H,3-13H2,1-2H3
InChIKeyIRXYOCSUEDLESI-UHFFFAOYSA-N
XLogP9.70
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.52
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[difluoro-(4-propylcyclohexyl)oxymethyl]-2,3-difluoro-4-methylbenzene
CID 20576292
2-(4-methylphenyl)-5-(4-propylcyclohexyl)pyrimidine
CID 134353176
2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine
CID 163887093
1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
CID 143772822
4-[4-[[4-[difluoro-(4-propylcyclohexyl)methoxy]cyclohexyl]-difluoromethoxy]cyclohexyl]-1,2-difluorobenzene
CID 89280493
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
CID 20576240
1-[difluoro-(4-methylcyclohexyl)oxymethyl]-2,3-difluoro-4-methylbenzene
CID 20705610
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene
CID 134222816
1-butyl-4-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]cycloheptane;[4-[4-[(2,3-difluoro-4-methoxyphenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]cycloheptane;[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]cycloheptane;1-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-4-ethylcycloheptane;1-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-4-methylcycloheptane;1-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-4-pentylcycloheptane;1-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-4-propylcycloheptane
CID 161335480

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine?
The IUPAC name of 2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine (CID 20576307) is 2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine.
What is the SMILES notation for 2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine?
The canonical SMILES for 2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine is CCCC1CCC(c2cnc(-c3ccc(C(F)(F)OC4CCC(C(Cl)(Cl)CC)CC4)c(F)c3F)nc2)CC1.
What is the InChIKey of 2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine?
The InChIKey is IRXYOCSUEDLESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2F4N2O/c1-3-5-18-6-8-19(9-7-18)20-16-36-27(37-17-20)23-14-15-24(26(33)25(23)32)29(34,35)38-22-12-10-21(11-13-22)28(30,31)4-2/h14-19,21-22H,3-13H2,1-2H3.
What are the key properties of 2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine?
2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine has a molecular weight of 575.52 g/mol, XLogP of 9.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine is sourced from PubChem (CID 20576307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).