methyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate

C18H16ClFN4O2 — CID 164562849

IUPACmethyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate
SMILESCOC(=O)c1ncn(C)c1-c1ccc(C)nc1Nc1cccc(F)c1Cl
InChIInChI=1S/C18H16ClFN4O2/c1-10-7-8-11(16-15(18(25)26-3)21-9-24(16)2)17(22-10)23-13-6-4-5-12(20)14(13)19/h4-9H,1-3H3,(H,22,23)
InChIKeyFIRCLKZQFHGLPL-UHFFFAOYSA-N
MW374.80 g/mol
LogP4.11
Rot. Bonds4

About methyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate

methyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate (PubChem CID 164562849) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is methyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate
PubChem CID164562849
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC Namemethyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate
SMILESCOC(=O)c1ncn(C)c1-c1ccc(C)nc1Nc1cccc(F)c1Cl
InChIInChI=1S/C18H16ClFN4O2/c1-10-7-8-11(16-15(18(25)26-3)21-9-24(16)2)17(22-10)23-13-6-4-5-12(20)14(13)19/h4-9H,1-3H3,(H,22,23)
InChIKeyFIRCLKZQFHGLPL-UHFFFAOYSA-N
XLogP4.11
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate?
The IUPAC name of methyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate (CID 164562849) is methyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate is COC(=O)c1ncn(C)c1-c1ccc(C)nc1Nc1cccc(F)c1Cl.
What is the InChIKey of methyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate?
The InChIKey is FIRCLKZQFHGLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c1-10-7-8-11(16-15(18(25)26-3)21-9-24(16)2)17(22-10)23-13-6-4-5-12(20)14(13)19/h4-9H,1-3H3,(H,22,23).
What are the key properties of methyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate?
methyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate has a molecular weight of 374.80 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(2-chloro-3-fluoroanilino)-6-methyl-3-pyridinyl]-1-methylimidazole-4-carboxylate is sourced from PubChem (CID 164562849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).