4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

C14H21N3O3 — CID 66317831

IUPAC4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2cc(OC)ncn2)(C(=O)O)CC1
InChIInChI=1S/C14H21N3O3/c1-3-10-4-6-14(7-5-10,13(18)19)17-11-8-12(20-2)16-9-15-11/h8-10H,3-7H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyUSLHVBPRVPOPHR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.32
Rot. Bonds5

About 4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 66317831) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID66317831
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2cc(OC)ncn2)(C(=O)O)CC1
InChIInChI=1S/C14H21N3O3/c1-3-10-4-6-14(7-5-10,13(18)19)17-11-8-12(20-2)16-9-15-11/h8-10H,3-7H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyUSLHVBPRVPOPHR-UHFFFAOYSA-N
XLogP2.32
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 66317831) is 4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is CCC1CCC(Nc2cc(OC)ncn2)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is USLHVBPRVPOPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-10-4-6-14(7-5-10,13(18)19)17-11-8-12(20-2)16-9-15-11/h8-10H,3-7H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66317831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).