3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

C13H16N4O3 — CID 63277144

IUPAC3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1noc2ncnc(NC3CCCC(C(=O)O)C3)c12
InChIInChI=1S/C13H16N4O3/c1-7-10-11(14-6-15-12(10)20-17-7)16-9-4-2-3-8(5-9)13(18)19/h6,8-9H,2-5H2,1H3,(H,18,19)(H,14,15,16)
InChIKeyOHLKLSCXANRLON-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.98
Rot. Bonds3

About 3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 63277144) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID63277144
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1noc2ncnc(NC3CCCC(C(=O)O)C3)c12
InChIInChI=1S/C13H16N4O3/c1-7-10-11(14-6-15-12(10)20-17-7)16-9-4-2-3-8(5-9)13(18)19/h6,8-9H,2-5H2,1H3,(H,18,19)(H,14,15,16)
InChIKeyOHLKLSCXANRLON-UHFFFAOYSA-N
XLogP1.98
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 63277144) is 3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is Cc1noc2ncnc(NC3CCCC(C(=O)O)C3)c12.
What is the InChIKey of 3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is OHLKLSCXANRLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-7-10-11(14-6-15-12(10)20-17-7)16-9-4-2-3-8(5-9)13(18)19/h6,8-9H,2-5H2,1H3,(H,18,19)(H,14,15,16).
What are the key properties of 3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63277144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).