4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

C23H24N4O2 — CID 118724772

IUPAC4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(-c3ccccc3)cc(-c3cccnc3)n2)CC1
InChIInChI=1S/C23H24N4O2/c28-22(29)18-10-8-16(9-11-18)14-25-23-26-20(17-5-2-1-3-6-17)13-21(27-23)19-7-4-12-24-15-19/h1-7,12-13,15-16,18H,8-11,14H2,(H,28,29)(H,25,26,27)
InChIKeyFWQQDNOVVCTIAT-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.51
Rot. Bonds6

About 4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724772) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724772
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(-c3ccccc3)cc(-c3cccnc3)n2)CC1
InChIInChI=1S/C23H24N4O2/c28-22(29)18-10-8-16(9-11-18)14-25-23-26-20(17-5-2-1-3-6-17)13-21(27-23)19-7-4-12-24-15-19/h1-7,12-13,15-16,18H,8-11,14H2,(H,28,29)(H,25,26,27)
InChIKeyFWQQDNOVVCTIAT-UHFFFAOYSA-N
XLogP4.51
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 118724772) is 4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2nc(-c3ccccc3)cc(-c3cccnc3)n2)CC1.
What is the InChIKey of 4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is FWQQDNOVVCTIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c28-22(29)18-10-8-16(9-11-18)14-25-23-26-20(17-5-2-1-3-6-17)13-21(27-23)19-7-4-12-24-15-19/h1-7,12-13,15-16,18H,8-11,14H2,(H,28,29)(H,25,26,27).
What are the key properties of 4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 388.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).