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

C25H27N3O2 — CID 118724387

IUPAC4-[[[4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1-c1cc(-c2ccccc2)nc(NCC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C25H27N3O2/c1-17-7-5-6-10-21(17)23-15-22(19-8-3-2-4-9-19)27-25(28-23)26-16-18-11-13-20(14-12-18)24(29)30/h2-10,15,18,20H,11-14,16H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyVGQOJPXWWDLHKT-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.42
Rot. Bonds6

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

4-[[[4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724387) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[[[4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724387
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name4-[[[4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1-c1cc(-c2ccccc2)nc(NCC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C25H27N3O2/c1-17-7-5-6-10-21(17)23-15-22(19-8-3-2-4-9-19)27-25(28-23)26-16-18-11-13-20(14-12-18)24(29)30/h2-10,15,18,20H,11-14,16H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyVGQOJPXWWDLHKT-UHFFFAOYSA-N
XLogP5.42
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 118724387) is 4-[[[4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1ccccc1-c1cc(-c2ccccc2)nc(NCC2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 4-[[[4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VGQOJPXWWDLHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17-7-5-6-10-21(17)23-15-22(19-8-3-2-4-9-19)27-25(28-23)26-16-18-11-13-20(14-12-18)24(29)30/h2-10,15,18,20H,11-14,16H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-[[[4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).