methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate

C18H18Cl2N4O3 — CID 67503515

IUPACmethyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(c3c1OC(C)(C)C3)NC(Nc1c(Cl)cncc1Cl)N2
InChIInChI=1S/C18H18Cl2N4O3/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/h4,6-7,17,22-23H,5H2,1-3H3,(H,21,24)
InChIKeyYEZMPVVHGFVBEM-UHFFFAOYSA-N
MW409.27 g/mol
LogP4.12
Rot. Bonds3

About methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate

methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate (PubChem CID 67503515) has the molecular formula C18H18Cl2N4O3 and a molecular weight of 409.27 g/mol. Its IUPAC name is methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate
PubChem CID67503515
Molecular FormulaC18H18Cl2N4O3
Molecular Weight409.27 g/mol
Exact Mass408.08
IUPAC Namemethyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(c3c1OC(C)(C)C3)NC(Nc1c(Cl)cncc1Cl)N2
InChIInChI=1S/C18H18Cl2N4O3/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/h4,6-7,17,22-23H,5H2,1-3H3,(H,21,24)
InChIKeyYEZMPVVHGFVBEM-UHFFFAOYSA-N
XLogP4.12
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate (CID 67503515) is methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate is COC(=O)c1cc2c(c3c1OC(C)(C)C3)NC(Nc1c(Cl)cncc1Cl)N2.
What is the InChIKey of methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate?
The InChIKey is YEZMPVVHGFVBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O3/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/h4,6-7,17,22-23H,5H2,1-3H3,(H,21,24).
What are the key properties of methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate?
methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate has a molecular weight of 409.27 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxylate is sourced from PubChem (CID 67503515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).