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

C25H28N4O2 — CID 118724775

IUPAC4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C25H28N4O2/c30-24(31)21-13-11-19(12-14-21)17-27-25-28-22(20-9-5-2-6-10-20)15-23(29-25)26-16-18-7-3-1-4-8-18/h1-10,15,19,21H,11-14,16-17H2,(H,30,31)(H2,26,27,28,29)
InChIKeyUVMHVBWGXWQOLU-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.06
Rot. Bonds8

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

4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724775) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724775
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C25H28N4O2/c30-24(31)21-13-11-19(12-14-21)17-27-25-28-22(20-9-5-2-6-10-20)15-23(29-25)26-16-18-7-3-1-4-8-18/h1-10,15,19,21H,11-14,16-17H2,(H,30,31)(H2,26,27,28,29)
InChIKeyUVMHVBWGXWQOLU-UHFFFAOYSA-N
XLogP5.06
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 118724775) is 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UVMHVBWGXWQOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c30-24(31)21-13-11-19(12-14-21)17-27-25-28-22(20-9-5-2-6-10-20)15-23(29-25)26-16-18-7-3-1-4-8-18/h1-10,15,19,21H,11-14,16-17H2,(H,30,31)(H2,26,27,28,29).
What are the key properties of 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 416.53 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).