4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

C14H21N3O2 — CID 55112955

IUPAC4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2ccnc(C)n2)(C(=O)O)CC1
InChIInChI=1S/C14H21N3O2/c1-3-11-4-7-14(8-5-11,13(18)19)17-12-6-9-15-10(2)16-12/h6,9,11H,3-5,7-8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeySNNTWFDPFTVFBN-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.62
Rot. Bonds4

About 4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 55112955) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID55112955
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2ccnc(C)n2)(C(=O)O)CC1
InChIInChI=1S/C14H21N3O2/c1-3-11-4-7-14(8-5-11,13(18)19)17-12-6-9-15-10(2)16-12/h6,9,11H,3-5,7-8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeySNNTWFDPFTVFBN-UHFFFAOYSA-N
XLogP2.62
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 55112955) is 4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is CCC1CCC(Nc2ccnc(C)n2)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is SNNTWFDPFTVFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-11-4-7-14(8-5-11,13(18)19)17-12-6-9-15-10(2)16-12/h6,9,11H,3-5,7-8H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55112955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).