1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid

C16H21N5O3 — CID 120540059

IUPAC1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)n2nc(C(=O)N(C)C3(C(=O)O)CCCCC3)nc2n1
InChIInChI=1S/C16H21N5O3/c1-10-9-11(2)21-15(17-10)18-12(19-21)13(22)20(3)16(14(23)24)7-5-4-6-8-16/h9H,4-8H2,1-3H3,(H,23,24)
InChIKeyUFNLVWKDQPJMFX-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.60
Rot. Bonds3

About 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid

1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120540059) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120540059
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)n2nc(C(=O)N(C)C3(C(=O)O)CCCCC3)nc2n1
InChIInChI=1S/C16H21N5O3/c1-10-9-11(2)21-15(17-10)18-12(19-21)13(22)20(3)16(14(23)24)7-5-4-6-8-16/h9H,4-8H2,1-3H3,(H,23,24)
InChIKeyUFNLVWKDQPJMFX-UHFFFAOYSA-N
XLogP1.60
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid (CID 120540059) is 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid is Cc1cc(C)n2nc(C(=O)N(C)C3(C(=O)O)CCCCC3)nc2n1.
What is the InChIKey of 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is UFNLVWKDQPJMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10-9-11(2)21-15(17-10)18-12(19-21)13(22)20(3)16(14(23)24)7-5-4-6-8-16/h9H,4-8H2,1-3H3,(H,23,24).
What are the key properties of 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid?
1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 331.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120540059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).