dimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate

C23H23ClN6O4 — CID 69336712

IUPACdimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1nc2ncnn2c(N2CCC(C)CC2)c1-c1ccc(C#N)cc1Cl
InChIInChI=1S/C23H23ClN6O4/c1-13-6-8-29(9-7-13)20-17(15-5-4-14(11-25)10-16(15)24)19(28-23-26-12-27-30(20)23)18(21(31)33-2)22(32)34-3/h4-5,10,12-13,18H,6-9H2,1-3H3
InChIKeyZVACZCDJTHXPAH-UHFFFAOYSA-N
MW482.93 g/mol
LogP2.98
Rot. Bonds5

About dimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate

dimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate (PubChem CID 69336712) has the molecular formula C23H23ClN6O4 and a molecular weight of 482.93 g/mol. Its IUPAC name is dimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate
PubChem CID69336712
Molecular FormulaC23H23ClN6O4
Molecular Weight482.93 g/mol
Exact Mass482.15
IUPAC Namedimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1nc2ncnn2c(N2CCC(C)CC2)c1-c1ccc(C#N)cc1Cl
InChIInChI=1S/C23H23ClN6O4/c1-13-6-8-29(9-7-13)20-17(15-5-4-14(11-25)10-16(15)24)19(28-23-26-12-27-30(20)23)18(21(31)33-2)22(32)34-3/h4-5,10,12-13,18H,6-9H2,1-3H3
InChIKeyZVACZCDJTHXPAH-UHFFFAOYSA-N
XLogP2.98
TPSA122.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate?
The IUPAC name of dimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate (CID 69336712) is dimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate?
The canonical SMILES for dimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate is COC(=O)C(C(=O)OC)c1nc2ncnn2c(N2CCC(C)CC2)c1-c1ccc(C#N)cc1Cl.
What is the InChIKey of dimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate?
The InChIKey is ZVACZCDJTHXPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O4/c1-13-6-8-29(9-7-13)20-17(15-5-4-14(11-25)10-16(15)24)19(28-23-26-12-27-30(20)23)18(21(31)33-2)22(32)34-3/h4-5,10,12-13,18H,6-9H2,1-3H3.
What are the key properties of dimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate?
dimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate has a molecular weight of 482.93 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate is sourced from PubChem (CID 69336712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).