methyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate

C22H18FN5O4 — CID 130208291

IUPACmethyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccnc(Nc4cc([N+](=O)[O-])c(F)cc4C)n3)cn(C)c2c1
InChIInChI=1S/C22H18FN5O4/c1-12-8-16(23)20(28(30)31)10-18(12)26-22-24-7-6-17(25-22)15-11-27(2)19-9-13(21(29)32-3)4-5-14(15)19/h4-11H,1-3H3,(H,24,25,26)
InChIKeyOOOHVJGPUIBLGL-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.52
Rot. Bonds5

About methyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate

methyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate (PubChem CID 130208291) has the molecular formula C22H18FN5O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is methyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate
PubChem CID130208291
Molecular FormulaC22H18FN5O4
Molecular Weight435.42 g/mol
Exact Mass435.13
IUPAC Namemethyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccnc(Nc4cc([N+](=O)[O-])c(F)cc4C)n3)cn(C)c2c1
InChIInChI=1S/C22H18FN5O4/c1-12-8-16(23)20(28(30)31)10-18(12)26-22-24-7-6-17(25-22)15-11-27(2)19-9-13(21(29)32-3)4-5-14(15)19/h4-11H,1-3H3,(H,24,25,26)
InChIKeyOOOHVJGPUIBLGL-UHFFFAOYSA-N
XLogP4.52
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate?
The IUPAC name of methyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate (CID 130208291) is methyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate.
What is the SMILES notation for methyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate?
The canonical SMILES for methyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate is COC(=O)c1ccc2c(-c3ccnc(Nc4cc([N+](=O)[O-])c(F)cc4C)n3)cn(C)c2c1.
What is the InChIKey of methyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate?
The InChIKey is OOOHVJGPUIBLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4/c1-12-8-16(23)20(28(30)31)10-18(12)26-22-24-7-6-17(25-22)15-11-27(2)19-9-13(21(29)32-3)4-5-14(15)19/h4-11H,1-3H3,(H,24,25,26).
What are the key properties of methyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate?
methyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate has a molecular weight of 435.42 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate is sourced from PubChem (CID 130208291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).