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

C24H24FN3O2 — CID 118724763

IUPAC4-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H24FN3O2/c25-20-12-10-18(11-13-20)22-14-21(17-4-2-1-3-5-17)27-24(28-22)26-15-16-6-8-19(9-7-16)23(29)30/h1-5,10-14,16,19H,6-9,15H2,(H,29,30)(H,26,27,28)
InChIKeyOPPYZTDSUHHSDS-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.25
Rot. Bonds6

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

4-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724763) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 4-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724763
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name4-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H24FN3O2/c25-20-12-10-18(11-13-20)22-14-21(17-4-2-1-3-5-17)27-24(28-22)26-15-16-6-8-19(9-7-16)23(29)30/h1-5,10-14,16,19H,6-9,15H2,(H,29,30)(H,26,27,28)
InChIKeyOPPYZTDSUHHSDS-UHFFFAOYSA-N
XLogP5.25
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 118724763) is 4-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 4-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OPPYZTDSUHHSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c25-20-12-10-18(11-13-20)22-14-21(17-4-2-1-3-5-17)27-24(28-22)26-15-16-6-8-19(9-7-16)23(29)30/h1-5,10-14,16,19H,6-9,15H2,(H,29,30)(H,26,27,28).
What are the key properties of 4-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 405.47 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).