4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

C24H24FN3O3 — CID 135772733

IUPAC4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(-c3ccccc3O)cc(-c3ccccc3F)n2)CC1
InChIInChI=1S/C24H24FN3O3/c25-19-7-3-1-5-17(19)20-13-21(18-6-2-4-8-22(18)29)28-24(27-20)26-14-15-9-11-16(12-10-15)23(30)31/h1-8,13,15-16,29H,9-12,14H2,(H,30,31)(H,26,27,28)
InChIKeyKRVNYGWAFXFHGN-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.96
Rot. Bonds6

About 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 135772733) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID135772733
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(-c3ccccc3O)cc(-c3ccccc3F)n2)CC1
InChIInChI=1S/C24H24FN3O3/c25-19-7-3-1-5-17(19)20-13-21(18-6-2-4-8-22(18)29)28-24(27-20)26-14-15-9-11-16(12-10-15)23(30)31/h1-8,13,15-16,29H,9-12,14H2,(H,30,31)(H,26,27,28)
InChIKeyKRVNYGWAFXFHGN-UHFFFAOYSA-N
XLogP4.96
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 135772733) is 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2nc(-c3ccccc3O)cc(-c3ccccc3F)n2)CC1.
What is the InChIKey of 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KRVNYGWAFXFHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c25-19-7-3-1-5-17(19)20-13-21(18-6-2-4-8-22(18)29)28-24(27-20)26-14-15-9-11-16(12-10-15)23(30)31/h1-8,13,15-16,29H,9-12,14H2,(H,30,31)(H,26,27,28).
What are the key properties of 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 421.47 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135772733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).