4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine

C20H25F2N7O — CID 157387934

IUPAC4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine
SMILESCc1cc(C)n(-c2nc(CC3CCC(F)(F)CC3)cc(OCc3cn(C)nn3)n2)n1
InChIInChI=1S/C20H25F2N7O/c1-13-8-14(2)29(26-13)19-23-16(9-15-4-6-20(21,22)7-5-15)10-18(24-19)30-12-17-11-28(3)27-25-17/h8,10-11,15H,4-7,9,12H2,1-3H3
InChIKeyBLQNUCCQLFYNLL-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.35
Rot. Bonds6

About 4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine

4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine (PubChem CID 157387934) has the molecular formula C20H25F2N7O and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine.

Molecular Properties

Compound Name4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine
PubChem CID157387934
Molecular FormulaC20H25F2N7O
Molecular Weight417.46 g/mol
Exact Mass417.21
IUPAC Name4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine
SMILESCc1cc(C)n(-c2nc(CC3CCC(F)(F)CC3)cc(OCc3cn(C)nn3)n2)n1
InChIInChI=1S/C20H25F2N7O/c1-13-8-14(2)29(26-13)19-23-16(9-15-4-6-20(21,22)7-5-15)10-18(24-19)30-12-17-11-28(3)27-25-17/h8,10-11,15H,4-7,9,12H2,1-3H3
InChIKeyBLQNUCCQLFYNLL-UHFFFAOYSA-N
XLogP3.35
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine?
The IUPAC name of 4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine (CID 157387934) is 4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine.
What is the SMILES notation for 4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine?
The canonical SMILES for 4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine is Cc1cc(C)n(-c2nc(CC3CCC(F)(F)CC3)cc(OCc3cn(C)nn3)n2)n1.
What is the InChIKey of 4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine?
The InChIKey is BLQNUCCQLFYNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N7O/c1-13-8-14(2)29(26-13)19-23-16(9-15-4-6-20(21,22)7-5-15)10-18(24-19)30-12-17-11-28(3)27-25-17/h8,10-11,15H,4-7,9,12H2,1-3H3.
What are the key properties of 4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine?
4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine has a molecular weight of 417.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine is sourced from PubChem (CID 157387934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).