4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine

C18H21F3N4O2 — CID 161232048

IUPAC4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine
SMILESFCc1ccn(-c2nc(CC3CCC(F)(F)CC3)cc(OC3COC3)n2)n1
InChIInChI=1S/C18H21F3N4O2/c19-9-13-3-6-25(24-13)17-22-14(7-12-1-4-18(20,21)5-2-12)8-16(23-17)27-15-10-26-11-15/h3,6,8,12,15H,1-2,4-5,7,9-11H2
InChIKeyUYWLYEWWKAREKI-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.28
Rot. Bonds6

About 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine

4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine (PubChem CID 161232048) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine.

Molecular Properties

Compound Name4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine
PubChem CID161232048
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine
SMILESFCc1ccn(-c2nc(CC3CCC(F)(F)CC3)cc(OC3COC3)n2)n1
InChIInChI=1S/C18H21F3N4O2/c19-9-13-3-6-25(24-13)17-22-14(7-12-1-4-18(20,21)5-2-12)8-16(23-17)27-15-10-26-11-15/h3,6,8,12,15H,1-2,4-5,7,9-11H2
InChIKeyUYWLYEWWKAREKI-UHFFFAOYSA-N
XLogP3.28
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine?
The IUPAC name of 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine (CID 161232048) is 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine.
What is the SMILES notation for 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine?
The canonical SMILES for 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine is FCc1ccn(-c2nc(CC3CCC(F)(F)CC3)cc(OC3COC3)n2)n1.
What is the InChIKey of 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine?
The InChIKey is UYWLYEWWKAREKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c19-9-13-3-6-25(24-13)17-22-14(7-12-1-4-18(20,21)5-2-12)8-16(23-17)27-15-10-26-11-15/h3,6,8,12,15H,1-2,4-5,7,9-11H2.
What are the key properties of 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine?
4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine has a molecular weight of 382.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine is sourced from PubChem (CID 161232048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).