methyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate

C13H12FIN4O2 — CID 70995112

IUPACmethyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(CN)nc1Nc1ccc(I)cc1F
InChIInChI=1S/C13H12FIN4O2/c1-21-13(20)11-12(18-8(5-16)6-17-11)19-10-3-2-7(15)4-9(10)14/h2-4,6H,5,16H2,1H3,(H,18,19)
InChIKeyVVCHUNCMVXDFER-UHFFFAOYSA-N
MW402.17 g/mol
LogP2.21
Rot. Bonds4

About methyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate

methyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate (PubChem CID 70995112) has the molecular formula C13H12FIN4O2 and a molecular weight of 402.17 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate
PubChem CID70995112
Molecular FormulaC13H12FIN4O2
Molecular Weight402.17 g/mol
Exact Mass402.00
IUPAC Namemethyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(CN)nc1Nc1ccc(I)cc1F
InChIInChI=1S/C13H12FIN4O2/c1-21-13(20)11-12(18-8(5-16)6-17-11)19-10-3-2-7(15)4-9(10)14/h2-4,6H,5,16H2,1H3,(H,18,19)
InChIKeyVVCHUNCMVXDFER-UHFFFAOYSA-N
XLogP2.21
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.17
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate (CID 70995112) is methyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate is COC(=O)c1ncc(CN)nc1Nc1ccc(I)cc1F.
What is the InChIKey of methyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate?
The InChIKey is VVCHUNCMVXDFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FIN4O2/c1-21-13(20)11-12(18-8(5-16)6-17-11)19-10-3-2-7(15)4-9(10)14/h2-4,6H,5,16H2,1H3,(H,18,19).
What are the key properties of methyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate?
methyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate has a molecular weight of 402.17 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-3-(2-fluoro-4-iodoanilino)pyrazine-2-carboxylate is sourced from PubChem (CID 70995112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).