4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine

C16H15ClF4N2O — CID 129197970

IUPAC4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine
SMILESCc1ccc(COc2nc(CCCC(F)(F)F)nc(Cl)c2F)cc1
InChIInChI=1S/C16H15ClF4N2O/c1-10-4-6-11(7-5-10)9-24-15-13(18)14(17)22-12(23-15)3-2-8-16(19,20)21/h4-7H,2-3,8-9H2,1H3
InChIKeySZFNHTSJEWALIL-UHFFFAOYSA-N
MW362.75 g/mol
LogP5.04
Rot. Bonds6

About 4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine

4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine (PubChem CID 129197970) has the molecular formula C16H15ClF4N2O and a molecular weight of 362.75 g/mol. Its IUPAC name is 4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine
PubChem CID129197970
Molecular FormulaC16H15ClF4N2O
Molecular Weight362.75 g/mol
Exact Mass362.08
IUPAC Name4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine
SMILESCc1ccc(COc2nc(CCCC(F)(F)F)nc(Cl)c2F)cc1
InChIInChI=1S/C16H15ClF4N2O/c1-10-4-6-11(7-5-10)9-24-15-13(18)14(17)22-12(23-15)3-2-8-16(19,20)21/h4-7H,2-3,8-9H2,1H3
InChIKeySZFNHTSJEWALIL-UHFFFAOYSA-N
XLogP5.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.75
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine?
The IUPAC name of 4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine (CID 129197970) is 4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine.
What is the SMILES notation for 4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine?
The canonical SMILES for 4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine is Cc1ccc(COc2nc(CCCC(F)(F)F)nc(Cl)c2F)cc1.
What is the InChIKey of 4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine?
The InChIKey is SZFNHTSJEWALIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF4N2O/c1-10-4-6-11(7-5-10)9-24-15-13(18)14(17)22-12(23-15)3-2-8-16(19,20)21/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine?
4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine has a molecular weight of 362.75 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine is sourced from PubChem (CID 129197970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).