2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

C14H18N4O2 — CID 107543046

IUPAC2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C#N)nc(NCC2CCCCC2C(=O)O)n1
InChIInChI=1S/C14H18N4O2/c1-9-6-11(7-15)18-14(17-9)16-8-10-4-2-3-5-12(10)13(19)20/h6,10,12H,2-5,8H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyFODMAHLWQVVTHV-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.96
Rot. Bonds4

About 2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 107543046) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID107543046
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C#N)nc(NCC2CCCCC2C(=O)O)n1
InChIInChI=1S/C14H18N4O2/c1-9-6-11(7-15)18-14(17-9)16-8-10-4-2-3-5-12(10)13(19)20/h6,10,12H,2-5,8H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyFODMAHLWQVVTHV-UHFFFAOYSA-N
XLogP1.96
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115354770
1-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107543146
2-(2-cyclopropylpropylamino)-6-methylpyrimidine-4-carbonitrile
CID 107545210
3-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2,2-dimethylpropanamide
CID 106277189
3-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-methoxypropanoic acid
CID 106108557
2-[(2-hydroxycyclohexyl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107552012
2-[(2-aminocyclohexyl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107552420
2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-N-(2-methylpropyl)acetamide
CID 107545107
2-[(1-ethylpyrrolidin-3-yl)methylamino]-6-methylpyrimidine-4-carbonitrile
CID 107543760
2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 107106136
2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-methylbutanoic acid
CID 107543089
6-methyl-2-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methylamino]pyrimidine-4-carbonitrile
CID 154761469

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 107543046) is 2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(C#N)nc(NCC2CCCCC2C(=O)O)n1.
What is the InChIKey of 2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is FODMAHLWQVVTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-6-11(7-15)18-14(17-9)16-8-10-4-2-3-5-12(10)13(19)20/h6,10,12H,2-5,8H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107543046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).