5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine

C16H18ClFN2O — CID 13072128

IUPAC5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine
SMILESCC(C)(C)C(OCc1c(F)cccc1Cl)c1cncnc1
InChIInChI=1S/C16H18ClFN2O/c1-16(2,3)15(11-7-19-10-20-8-11)21-9-12-13(17)5-4-6-14(12)18/h4-8,10,15H,9H2,1-3H3
InChIKeyFMROAVHFRUXBJP-UHFFFAOYSA-N
MW308.78 g/mol
LogP4.57
Rot. Bonds4

About 5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine

5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine (PubChem CID 13072128) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is 5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine.

Molecular Properties

Compound Name5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine
PubChem CID13072128
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC Name5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine
SMILESCC(C)(C)C(OCc1c(F)cccc1Cl)c1cncnc1
InChIInChI=1S/C16H18ClFN2O/c1-16(2,3)15(11-7-19-10-20-8-11)21-9-12-13(17)5-4-6-14(12)18/h4-8,10,15H,9H2,1-3H3
InChIKeyFMROAVHFRUXBJP-UHFFFAOYSA-N
XLogP4.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine?
The IUPAC name of 5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine (CID 13072128) is 5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine.
What is the SMILES notation for 5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine?
The canonical SMILES for 5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine is CC(C)(C)C(OCc1c(F)cccc1Cl)c1cncnc1.
What is the InChIKey of 5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine?
The InChIKey is FMROAVHFRUXBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-16(2,3)15(11-7-19-10-20-8-11)21-9-12-13(17)5-4-6-14(12)18/h4-8,10,15H,9H2,1-3H3.
What are the key properties of 5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine?
5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine has a molecular weight of 308.78 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropyl]pyrimidine is sourced from PubChem (CID 13072128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).