1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid

C15H23N3O2 — CID 115443640

IUPAC1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESCCc1cc(NCC2(C(=O)O)CCCCCC2)ncn1
InChIInChI=1S/C15H23N3O2/c1-2-12-9-13(18-11-17-12)16-10-15(14(19)20)7-5-3-4-6-8-15/h9,11H,2-8,10H2,1H3,(H,19,20)(H,16,17,18)
InChIKeySJBFNGSIGDURDM-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.88
Rot. Bonds5

About 1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid

1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid (PubChem CID 115443640) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid
PubChem CID115443640
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESCCc1cc(NCC2(C(=O)O)CCCCCC2)ncn1
InChIInChI=1S/C15H23N3O2/c1-2-12-9-13(18-11-17-12)16-10-15(14(19)20)7-5-3-4-6-8-15/h9,11H,2-8,10H2,1H3,(H,19,20)(H,16,17,18)
InChIKeySJBFNGSIGDURDM-UHFFFAOYSA-N
XLogP2.88
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid (CID 115443640) is 1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid is CCc1cc(NCC2(C(=O)O)CCCCCC2)ncn1.
What is the InChIKey of 1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid?
The InChIKey is SJBFNGSIGDURDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-2-12-9-13(18-11-17-12)16-10-15(14(19)20)7-5-3-4-6-8-15/h9,11H,2-8,10H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid?
1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid has a molecular weight of 277.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115443640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).