4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

C18H21N3O2 — CID 118724376

IUPAC4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C18H21N3O2/c22-17(23)15-8-6-13(7-9-15)12-20-18-19-11-10-16(21-18)14-4-2-1-3-5-14/h1-5,10-11,13,15H,6-9,12H2,(H,22,23)(H,19,20,21)
InChIKeyCVYFFOHWQPXVCH-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.45
Rot. Bonds5

About 4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724376) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724376
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C18H21N3O2/c22-17(23)15-8-6-13(7-9-15)12-20-18-19-11-10-16(21-18)14-4-2-1-3-5-14/h1-5,10-11,13,15H,6-9,12H2,(H,22,23)(H,19,20,21)
InChIKeyCVYFFOHWQPXVCH-UHFFFAOYSA-N
XLogP3.45
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 118724376) is 4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2nccc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CVYFFOHWQPXVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-17(23)15-8-6-13(7-9-15)12-20-18-19-11-10-16(21-18)14-4-2-1-3-5-14/h1-5,10-11,13,15H,6-9,12H2,(H,22,23)(H,19,20,21).
What are the key properties of 4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).