1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid

C15H23N3O2 — CID 61292857

IUPAC1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2cc(C)nc(C)n2)(C(=O)O)CC1
InChIInChI=1S/C15H23N3O2/c1-4-12-5-7-15(8-6-12,14(19)20)18-13-9-10(2)16-11(3)17-13/h9,12H,4-8H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyXOMYWLUPHXKKQE-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.93
Rot. Bonds4

About 1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid

1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 61292857) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID61292857
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2cc(C)nc(C)n2)(C(=O)O)CC1
InChIInChI=1S/C15H23N3O2/c1-4-12-5-7-15(8-6-12,14(19)20)18-13-9-10(2)16-11(3)17-13/h9,12H,4-8H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyXOMYWLUPHXKKQE-UHFFFAOYSA-N
XLogP2.93
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid (CID 61292857) is 1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(Nc2cc(C)nc(C)n2)(C(=O)O)CC1.
What is the InChIKey of 1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is XOMYWLUPHXKKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-4-12-5-7-15(8-6-12,14(19)20)18-13-9-10(2)16-11(3)17-13/h9,12H,4-8H2,1-3H3,(H,19,20)(H,16,17,18).
What are the key properties of 1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid?
1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 277.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61292857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).