methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate

C18H16Cl2N4O3 — CID 67503514

IUPACmethyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]c(Nc3c(Cl)cncc3Cl)nc2c2c1OC(C)(C)C2
InChIInChI=1S/C18H16Cl2N4O3/c1-18(2)5-9-13-12(4-8(15(9)27-18)16(25)26-3)22-17(23-13)24-14-10(19)6-21-7-11(14)20/h4,6-7H,5H2,1-3H3,(H2,21,22,23,24)
InChIKeyJGTOUOPQMJGGBH-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.51
Rot. Bonds3

About methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate

methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate (PubChem CID 67503514) has the molecular formula C18H16Cl2N4O3 and a molecular weight of 407.26 g/mol. Its IUPAC name is methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate
PubChem CID67503514
Molecular FormulaC18H16Cl2N4O3
Molecular Weight407.26 g/mol
Exact Mass406.06
IUPAC Namemethyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]c(Nc3c(Cl)cncc3Cl)nc2c2c1OC(C)(C)C2
InChIInChI=1S/C18H16Cl2N4O3/c1-18(2)5-9-13-12(4-8(15(9)27-18)16(25)26-3)22-17(23-13)24-14-10(19)6-21-7-11(14)20/h4,6-7H,5H2,1-3H3,(H2,21,22,23,24)
InChIKeyJGTOUOPQMJGGBH-UHFFFAOYSA-N
XLogP4.51
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate (CID 67503514) is methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate is COC(=O)c1cc2[nH]c(Nc3c(Cl)cncc3Cl)nc2c2c1OC(C)(C)C2.
What is the InChIKey of methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate?
The InChIKey is JGTOUOPQMJGGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O3/c1-18(2)5-9-13-12(4-8(15(9)27-18)16(25)26-3)22-17(23-13)24-14-10(19)6-21-7-11(14)20/h4,6-7H,5H2,1-3H3,(H2,21,22,23,24).
What are the key properties of methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate?
methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate has a molecular weight of 407.26 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxylate is sourced from PubChem (CID 67503514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).