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

C19H21F2N5O3 — CID 135468328

IUPACcyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc(OC(F)F)cc2)n2nnnc2N1
InChIInChI=1S/C19H21F2N5O3/c1-11-15(17(27)28-13-5-3-2-4-6-13)16(26-19(22-11)23-24-25-26)12-7-9-14(10-8-12)29-18(20)21/h7-10,13,16,18H,2-6H2,1H3,(H,22,23,25)
InChIKeyUJYSVKZXXPOWSS-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.44
Rot. Bonds5

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

cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135468328) has the molecular formula C19H21F2N5O3 and a molecular weight of 405.41 g/mol. Its IUPAC name is cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135468328
Molecular FormulaC19H21F2N5O3
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC Namecyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc(OC(F)F)cc2)n2nnnc2N1
InChIInChI=1S/C19H21F2N5O3/c1-11-15(17(27)28-13-5-3-2-4-6-13)16(26-19(22-11)23-24-25-26)12-7-9-14(10-8-12)29-18(20)21/h7-10,13,16,18H,2-6H2,1H3,(H,22,23,25)
InChIKeyUJYSVKZXXPOWSS-UHFFFAOYSA-N
XLogP3.44
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135468328) is cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccc(OC(F)F)cc2)n2nnnc2N1.
What is the InChIKey of cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is UJYSVKZXXPOWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O3/c1-11-15(17(27)28-13-5-3-2-4-6-13)16(26-19(22-11)23-24-25-26)12-7-9-14(10-8-12)29-18(20)21/h7-10,13,16,18H,2-6H2,1H3,(H,22,23,25).
What are the key properties of cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135468328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).