ethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate

C26H29N7O3 — CID 18342898

IUPACethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate
SMILESCCNC(=O)N(CC(=O)OCC)c1ccc2c(c1)ncn2-c1ccnc(NC(C)c2ccccc2)n1
InChIInChI=1S/C26H29N7O3/c1-4-27-26(35)32(16-24(34)36-5-2)20-11-12-22-21(15-20)29-17-33(22)23-13-14-28-25(31-23)30-18(3)19-9-7-6-8-10-19/h6-15,17-18H,4-5,16H2,1-3H3,(H,27,35)(H,28,30,31)
InChIKeyURIOTZBHDAIFCG-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.09
Rot. Bonds9

About ethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate

ethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate (PubChem CID 18342898) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is ethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate
PubChem CID18342898
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Nameethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate
SMILESCCNC(=O)N(CC(=O)OCC)c1ccc2c(c1)ncn2-c1ccnc(NC(C)c2ccccc2)n1
InChIInChI=1S/C26H29N7O3/c1-4-27-26(35)32(16-24(34)36-5-2)20-11-12-22-21(15-20)29-17-33(22)23-13-14-28-25(31-23)30-18(3)19-9-7-6-8-10-19/h6-15,17-18H,4-5,16H2,1-3H3,(H,27,35)(H,28,30,31)
InChIKeyURIOTZBHDAIFCG-UHFFFAOYSA-N
XLogP4.09
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate?
The IUPAC name of ethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate (CID 18342898) is ethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate?
The canonical SMILES for ethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate is CCNC(=O)N(CC(=O)OCC)c1ccc2c(c1)ncn2-c1ccnc(NC(C)c2ccccc2)n1.
What is the InChIKey of ethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate?
The InChIKey is URIOTZBHDAIFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-4-27-26(35)32(16-24(34)36-5-2)20-11-12-22-21(15-20)29-17-33(22)23-13-14-28-25(31-23)30-18(3)19-9-7-6-8-10-19/h6-15,17-18H,4-5,16H2,1-3H3,(H,27,35)(H,28,30,31).
What are the key properties of ethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate?
ethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate has a molecular weight of 487.56 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethylcarbamoyl-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]amino]acetate is sourced from PubChem (CID 18342898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).