methyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate

C20H19FN4O3 — CID 166696524

IUPACmethyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F
InChIInChI=1S/C20H19FN4O3/c1-11-3-5-12(6-4-11)16-10-23-18(22)17(25-16)19(26)24-13-7-8-14(15(21)9-13)20(27)28-2/h3-10,19,24,26H,1-2H3,(H2,22,23)
InChIKeyMMLABYUJDYDXDI-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.06
Rot. Bonds5

About methyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate

methyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate (PubChem CID 166696524) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is methyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate
PubChem CID166696524
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Namemethyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F
InChIInChI=1S/C20H19FN4O3/c1-11-3-5-12(6-4-11)16-10-23-18(22)17(25-16)19(26)24-13-7-8-14(15(21)9-13)20(27)28-2/h3-10,19,24,26H,1-2H3,(H2,22,23)
InChIKeyMMLABYUJDYDXDI-UHFFFAOYSA-N
XLogP3.06
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate (CID 166696524) is methyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate is COC(=O)c1ccc(NC(O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F.
What is the InChIKey of methyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate?
The InChIKey is MMLABYUJDYDXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-11-3-5-12(6-4-11)16-10-23-18(22)17(25-16)19(26)24-13-7-8-14(15(21)9-13)20(27)28-2/h3-10,19,24,26H,1-2H3,(H2,22,23).
What are the key properties of methyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate?
methyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate has a molecular weight of 382.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate is sourced from PubChem (CID 166696524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).