2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid

C15H23N3O3 — CID 66317896

IUPAC2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid
SMILESCCOc1cc(N(C)C2(CC(=O)O)CCCCC2)ncn1
InChIInChI=1S/C15H23N3O3/c1-3-21-13-9-12(16-11-17-13)18(2)15(10-14(19)20)7-5-4-6-8-15/h9,11H,3-8,10H2,1-2H3,(H,19,20)
InChIKeyXSCQGWJMOQGVIH-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.49
Rot. Bonds6

About 2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid

2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid (PubChem CID 66317896) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid
PubChem CID66317896
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid
SMILESCCOc1cc(N(C)C2(CC(=O)O)CCCCC2)ncn1
InChIInChI=1S/C15H23N3O3/c1-3-21-13-9-12(16-11-17-13)18(2)15(10-14(19)20)7-5-4-6-8-15/h9,11H,3-8,10H2,1-2H3,(H,19,20)
InChIKeyXSCQGWJMOQGVIH-UHFFFAOYSA-N
XLogP2.49
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid (CID 66317896) is 2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid is CCOc1cc(N(C)C2(CC(=O)O)CCCCC2)ncn1.
What is the InChIKey of 2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid?
The InChIKey is XSCQGWJMOQGVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-21-13-9-12(16-11-17-13)18(2)15(10-14(19)20)7-5-4-6-8-15/h9,11H,3-8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid?
2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid has a molecular weight of 293.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-ethoxypyrimidin-4-yl)-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 66317896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).