2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine

C14H19Cl2FN2 — CID 80550171

IUPAC2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine
SMILESCC(C)(C)C1CCC(c2nc(Cl)c(F)c(Cl)n2)CC1
InChIInChI=1S/C14H19Cl2FN2/c1-14(2,3)9-6-4-8(5-7-9)13-18-11(15)10(17)12(16)19-13/h8-9H,4-7H2,1-3H3
InChIKeyWDLKRSZBPHWIGT-UHFFFAOYSA-N
MW305.22 g/mol
LogP5.24
Rot. Bonds1

About 2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine

2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine (PubChem CID 80550171) has the molecular formula C14H19Cl2FN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine
PubChem CID80550171
Molecular FormulaC14H19Cl2FN2
Molecular Weight305.22 g/mol
Exact Mass304.09
IUPAC Name2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine
SMILESCC(C)(C)C1CCC(c2nc(Cl)c(F)c(Cl)n2)CC1
InChIInChI=1S/C14H19Cl2FN2/c1-14(2,3)9-6-4-8(5-7-9)13-18-11(15)10(17)12(16)19-13/h8-9H,4-7H2,1-3H3
InChIKeyWDLKRSZBPHWIGT-UHFFFAOYSA-N
XLogP5.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.22
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine?
The IUPAC name of 2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine (CID 80550171) is 2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine is CC(C)(C)C1CCC(c2nc(Cl)c(F)c(Cl)n2)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine?
The InChIKey is WDLKRSZBPHWIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2FN2/c1-14(2,3)9-6-4-8(5-7-9)13-18-11(15)10(17)12(16)19-13/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine?
2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine has a molecular weight of 305.22 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexyl)-4,6-dichloro-5-fluoropyrimidine is sourced from PubChem (CID 80550171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).