[1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C16H21N5O3 — CID 42901037

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OC(C)C(=O)NC3CCCCC3)nn12
InChIInChI=1S/C16H21N5O3/c1-10-8-9-17-16-19-13(20-21(10)16)15(23)24-11(2)14(22)18-12-6-4-3-5-7-12/h8-9,11-12H,3-7H2,1-2H3,(H,18,22)
InChIKeyDDLVAGYXWJUOKA-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.43
Rot. Bonds4

About [1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 42901037) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID42901037
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OC(C)C(=O)NC3CCCCC3)nn12
InChIInChI=1S/C16H21N5O3/c1-10-8-9-17-16-19-13(20-21(10)16)15(23)24-11(2)14(22)18-12-6-4-3-5-7-12/h8-9,11-12H,3-7H2,1-2H3,(H,18,22)
InChIKeyDDLVAGYXWJUOKA-UHFFFAOYSA-N
XLogP1.43
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 18150434
[(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 40815135
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 55419413
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 35839797
[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18079298
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 7457580
N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 104956921
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382268
N-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 39594944
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7862867
[1-(cyclopentylamino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 3957199
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7918811

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 42901037) is [1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OC(C)C(=O)NC3CCCCC3)nn12.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is DDLVAGYXWJUOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10-8-9-17-16-19-13(20-21(10)16)15(23)24-11(2)14(22)18-12-6-4-3-5-7-12/h8-9,11-12H,3-7H2,1-2H3,(H,18,22).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 42901037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).