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

C17H19N3O2 — CID 122060125

IUPAC4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C17H19N3O2/c21-17(22)13-6-8-14(9-7-13)19-15-10-11-18-16(20-15)12-4-2-1-3-5-12/h1-5,10-11,13-14H,6-9H2,(H,21,22)(H,18,19,20)
InChIKeyGLSFQHHPIXTSSB-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.20
Rot. Bonds4

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

4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122060125) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID122060125
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C17H19N3O2/c21-17(22)13-6-8-14(9-7-13)19-15-10-11-18-16(20-15)12-4-2-1-3-5-12/h1-5,10-11,13-14H,6-9H2,(H,21,22)(H,18,19,20)
InChIKeyGLSFQHHPIXTSSB-UHFFFAOYSA-N
XLogP3.20
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 122060125) is 4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ccnc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is GLSFQHHPIXTSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-17(22)13-6-8-14(9-7-13)19-15-10-11-18-16(20-15)12-4-2-1-3-5-12/h1-5,10-11,13-14H,6-9H2,(H,21,22)(H,18,19,20).
What are the key properties of 4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122060125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).