ethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate

C25H27N3O2 — CID 68580771

IUPACethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2ncc(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C25H27N3O2/c1-2-30-24(29)20-13-15-21(16-14-20)27-25-26-17-22(18-9-5-3-6-10-18)23(28-25)19-11-7-4-8-12-19/h3-12,17,20-21H,2,13-16H2,1H3,(H,26,27,28)
InChIKeyDUESRGOSJVTQCD-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.34
Rot. Bonds6

About ethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate

ethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate (PubChem CID 68580771) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate
PubChem CID68580771
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Nameethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2ncc(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C25H27N3O2/c1-2-30-24(29)20-13-15-21(16-14-20)27-25-26-17-22(18-9-5-3-6-10-18)23(28-25)19-11-7-4-8-12-19/h3-12,17,20-21H,2,13-16H2,1H3,(H,26,27,28)
InChIKeyDUESRGOSJVTQCD-UHFFFAOYSA-N
XLogP5.34
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate (CID 68580771) is ethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Nc2ncc(-c3ccccc3)c(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate?
The InChIKey is DUESRGOSJVTQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-2-30-24(29)20-13-15-21(16-14-20)27-25-26-17-22(18-9-5-3-6-10-18)23(28-25)19-11-7-4-8-12-19/h3-12,17,20-21H,2,13-16H2,1H3,(H,26,27,28).
What are the key properties of ethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate?
ethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 68580771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).