ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate

C23H26N6O2 — CID 44532427

IUPACethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(N/C(N)=N/c2nc(C)cc(NCCc3ccccc3)n2)c1
InChIInChI=1S/C23H26N6O2/c1-3-31-21(30)18-10-7-11-19(15-18)27-22(24)29-23-26-16(2)14-20(28-23)25-13-12-17-8-5-4-6-9-17/h4-11,14-15H,3,12-13H2,1-2H3,(H4,24,25,26,27,28,29)
InChIKeyAEYUBTWRDZOOIQ-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.67
Rot. Bonds8

About ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate

ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate (PubChem CID 44532427) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate
PubChem CID44532427
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Nameethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(N/C(N)=N/c2nc(C)cc(NCCc3ccccc3)n2)c1
InChIInChI=1S/C23H26N6O2/c1-3-31-21(30)18-10-7-11-19(15-18)27-22(24)29-23-26-16(2)14-20(28-23)25-13-12-17-8-5-4-6-9-17/h4-11,14-15H,3,12-13H2,1-2H3,(H4,24,25,26,27,28,29)
InChIKeyAEYUBTWRDZOOIQ-UHFFFAOYSA-N
XLogP3.67
TPSA114.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate (CID 44532427) is ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate is CCOC(=O)c1cccc(N/C(N)=N/c2nc(C)cc(NCCc3ccccc3)n2)c1.
What is the InChIKey of ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate?
The InChIKey is AEYUBTWRDZOOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-3-31-21(30)18-10-7-11-19(15-18)27-22(24)29-23-26-16(2)14-20(28-23)25-13-12-17-8-5-4-6-9-17/h4-11,14-15H,3,12-13H2,1-2H3,(H4,24,25,26,27,28,29).
What are the key properties of ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate?
ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate has a molecular weight of 418.50 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate is sourced from PubChem (CID 44532427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).