4-[[[4-(furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

C22H23N3O3 — CID 118724771

IUPAC4-[[[4-(furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(-c3ccccc3)cc(-c3ccco3)n2)CC1
InChIInChI=1S/C22H23N3O3/c26-21(27)17-10-8-15(9-11-17)14-23-22-24-18(16-5-2-1-3-6-16)13-19(25-22)20-7-4-12-28-20/h1-7,12-13,15,17H,8-11,14H2,(H,26,27)(H,23,24,25)
InChIKeyOCKOIJVAHMEKGM-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.71
Rot. Bonds6

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

4-[[[4-(furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724771) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[[[4-(furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724771
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name4-[[[4-(furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(-c3ccccc3)cc(-c3ccco3)n2)CC1
InChIInChI=1S/C22H23N3O3/c26-21(27)17-10-8-15(9-11-17)14-23-22-24-18(16-5-2-1-3-6-16)13-19(25-22)20-7-4-12-28-20/h1-7,12-13,15,17H,8-11,14H2,(H,26,27)(H,23,24,25)
InChIKeyOCKOIJVAHMEKGM-UHFFFAOYSA-N
XLogP4.71
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 118724771) is 4-[[[4-(furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2nc(-c3ccccc3)cc(-c3ccco3)n2)CC1.
What is the InChIKey of 4-[[[4-(furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OCKOIJVAHMEKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-21(27)17-10-8-15(9-11-17)14-23-22-24-18(16-5-2-1-3-6-16)13-19(25-22)20-7-4-12-28-20/h1-7,12-13,15,17H,8-11,14H2,(H,26,27)(H,23,24,25).
What are the key properties of 4-[[[4-(furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).