cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H22F2N4O3 — CID 4577092

IUPACcyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc(OC(F)F)cc2)n2ncnc2N1
InChIInChI=1S/C20H22F2N4O3/c1-12-16(18(27)28-14-5-3-2-4-6-14)17(26-20(25-12)23-11-24-26)13-7-9-15(10-8-13)29-19(21)22/h7-11,14,17,19H,2-6H2,1H3,(H,23,24,25)
InChIKeyOSQMLIBBTGAATH-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.04
Rot. Bonds5

About cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4577092) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID4577092
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Namecyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc(OC(F)F)cc2)n2ncnc2N1
InChIInChI=1S/C20H22F2N4O3/c1-12-16(18(27)28-14-5-3-2-4-6-14)17(26-20(25-12)23-11-24-26)13-7-9-15(10-8-13)29-19(21)22/h7-11,14,17,19H,2-6H2,1H3,(H,23,24,25)
InChIKeyOSQMLIBBTGAATH-UHFFFAOYSA-N
XLogP4.04
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4577092) is cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccc(OC(F)F)cc2)n2ncnc2N1.
What is the InChIKey of cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is OSQMLIBBTGAATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-12-16(18(27)28-14-5-3-2-4-6-14)17(26-20(25-12)23-11-24-26)13-7-9-15(10-8-13)29-19(21)22/h7-11,14,17,19H,2-6H2,1H3,(H,23,24,25).
What are the key properties of cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4577092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).