cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C17H20N6O2 — CID 3235831

IUPACcyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2cccnc2)n2nnnc2N1
InChIInChI=1S/C17H20N6O2/c1-11-14(16(24)25-13-7-3-2-4-8-13)15(12-6-5-9-18-10-12)23-17(19-11)20-21-22-23/h5-6,9-10,13,15H,2-4,7-8H2,1H3,(H,19,20,22)
InChIKeyHWHMSUOHDADZGK-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.23
Rot. Bonds3

About cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3235831) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3235831
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Namecyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2cccnc2)n2nnnc2N1
InChIInChI=1S/C17H20N6O2/c1-11-14(16(24)25-13-7-3-2-4-8-13)15(12-6-5-9-18-10-12)23-17(19-11)20-21-22-23/h5-6,9-10,13,15H,2-4,7-8H2,1H3,(H,19,20,22)
InChIKeyHWHMSUOHDADZGK-UHFFFAOYSA-N
XLogP2.23
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 2-methyl-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 665882
Methyl 5-methyl-7-(pyridin-3-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790999
Benzyl 5-methyl-7-(pyridin-3-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791002
Methyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791020
Benzyl 5-methyl-7-(pyridin-3-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791023
Methyl 5-methyl-7-(2-pyridinyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2792583
Cyclohexyl 5-methyl-7-(3-pyridyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3237747
Methylethyl 5-methyl-7-(2-pyridyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimid ine-6-carboxylate
CID 3443663
methyl (4S)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylamino)-4H-pyrimidine-5-carboxylate
CID 135616980
Ethyl 2-methyl-5-propyl-7-(pyridin-3-yl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2983524
Ethyl 5-propyl-7-(4-pyridyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2982436
Ethyl 5-methyl-7-(pyridin-3-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791000

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 3235831) is cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2cccnc2)n2nnnc2N1.
What is the InChIKey of cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is HWHMSUOHDADZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-11-14(16(24)25-13-7-3-2-4-8-13)15(12-6-5-9-18-10-12)23-17(19-11)20-21-22-23/h5-6,9-10,13,15H,2-4,7-8H2,1H3,(H,19,20,22).
What are the key properties of cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 340.39 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3235831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).