4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid

C14H21N3O3 — CID 79526307

IUPAC4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ncnc(NCC2CCC(C(=O)O)CC2)c1C
InChIInChI=1S/C14H21N3O3/c1-9-12(16-8-17-13(9)20-2)15-7-10-3-5-11(6-4-10)14(18)19/h8,10-11H,3-7H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyXRRLDRWRKCGZSH-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.10
Rot. Bonds5

About 4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79526307) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79526307
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ncnc(NCC2CCC(C(=O)O)CC2)c1C
InChIInChI=1S/C14H21N3O3/c1-9-12(16-8-17-13(9)20-2)15-7-10-3-5-11(6-4-10)14(18)19/h8,10-11H,3-7H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyXRRLDRWRKCGZSH-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 79526307) is 4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid is COc1ncnc(NCC2CCC(C(=O)O)CC2)c1C.
What is the InChIKey of 4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XRRLDRWRKCGZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9-12(16-8-17-13(9)20-2)15-7-10-3-5-11(6-4-10)14(18)19/h8,10-11H,3-7H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79526307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).