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

C19H23F3N4O2 — CID 162195936

IUPAC4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine
SMILESCc1cn(-c2nc(CC3CCC(F)(F)CC3)cc(OC3COC3)n2)nc1CF
InChIInChI=1S/C19H23F3N4O2/c1-12-9-26(25-16(12)8-20)18-23-14(6-13-2-4-19(21,22)5-3-13)7-17(24-18)28-15-10-27-11-15/h7,9,13,15H,2-6,8,10-11H2,1H3
InChIKeyZQXXZUJFEBOYJK-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.59
Rot. Bonds6

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

4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine (PubChem CID 162195936) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine.

Molecular Properties

Compound Name4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine
PubChem CID162195936
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine
SMILESCc1cn(-c2nc(CC3CCC(F)(F)CC3)cc(OC3COC3)n2)nc1CF
InChIInChI=1S/C19H23F3N4O2/c1-12-9-26(25-16(12)8-20)18-23-14(6-13-2-4-19(21,22)5-3-13)7-17(24-18)28-15-10-27-11-15/h7,9,13,15H,2-6,8,10-11H2,1H3
InChIKeyZQXXZUJFEBOYJK-UHFFFAOYSA-N
XLogP3.59
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.59
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)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine?
The IUPAC name of 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine (CID 162195936) is 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine.
What is the SMILES notation for 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine?
The canonical SMILES for 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine is Cc1cn(-c2nc(CC3CCC(F)(F)CC3)cc(OC3COC3)n2)nc1CF.
What is the InChIKey of 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine?
The InChIKey is ZQXXZUJFEBOYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-12-9-26(25-16(12)8-20)18-23-14(6-13-2-4-19(21,22)5-3-13)7-17(24-18)28-15-10-27-11-15/h7,9,13,15H,2-6,8,10-11H2,1H3.
What are the key properties of 4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine?
4-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine has a molecular weight of 396.41 g/mol, XLogP of 3.59, 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)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidine is sourced from PubChem (CID 162195936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).