cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H21N5O2 — CID 3237747

IUPACcyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2cccnc2)n2ncnc2N1
InChIInChI=1S/C18H21N5O2/c1-12-15(17(24)25-14-7-3-2-4-8-14)16(13-6-5-9-19-10-13)23-18(22-12)20-11-21-23/h5-6,9-11,14,16H,2-4,7-8H2,1H3,(H,20,21,22)
InChIKeyZRQRCIDWKUPRBY-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.84
Rot. Bonds3

About cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3237747) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3237747
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Namecyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2cccnc2)n2ncnc2N1
InChIInChI=1S/C18H21N5O2/c1-12-15(17(24)25-14-7-3-2-4-8-14)16(13-6-5-9-19-10-13)23-18(22-12)20-11-21-23/h5-6,9-11,14,16H,2-4,7-8H2,1H3,(H,20,21,22)
InChIKeyZRQRCIDWKUPRBY-UHFFFAOYSA-N
XLogP2.84
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3237747) is cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2cccnc2)n2ncnc2N1.
What is the InChIKey of cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZRQRCIDWKUPRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12-15(17(24)25-14-7-3-2-4-8-14)16(13-6-5-9-19-10-13)23-18(22-12)20-11-21-23/h5-6,9-11,14,16H,2-4,7-8H2,1H3,(H,20,21,22).
What are the key properties of cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3237747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).