[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H23N5O3 — CID 25482455

IUPAC[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)O[C@@H](C)C(=O)N3CCC(C)CC3)nc2n1
InChIInChI=1S/C17H23N5O3/c1-10-5-7-21(8-6-10)15(23)13(4)25-16(24)14-19-17-18-11(2)9-12(3)22(17)20-14/h9-10,13H,5-8H2,1-4H3/t13-/m0/s1
InChIKeyYWCVUOPCAVPVFB-ZDUSSCGKSA-N
MW345.40 g/mol
LogP1.54
Rot. Bonds3

About [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 25482455) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID25482455
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)O[C@@H](C)C(=O)N3CCC(C)CC3)nc2n1
InChIInChI=1S/C17H23N5O3/c1-10-5-7-21(8-6-10)15(23)13(4)25-16(24)14-19-17-18-11(2)9-12(3)22(17)20-14/h9-10,13H,5-8H2,1-4H3/t13-/m0/s1
InChIKeyYWCVUOPCAVPVFB-ZDUSSCGKSA-N
XLogP1.54
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 25482455) is [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)O[C@@H](C)C(=O)N3CCC(C)CC3)nc2n1.
What is the InChIKey of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is YWCVUOPCAVPVFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-10-5-7-21(8-6-10)15(23)13(4)25-16(24)14-19-17-18-11(2)9-12(3)22(17)20-14/h9-10,13H,5-8H2,1-4H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 25482455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).