methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate

C20H17FN4O3 — CID 156817110

IUPACmethyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F
InChIInChI=1S/C20H17FN4O3/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/h3-10H,1-2H3,(H2,22,23)(H,24,26)
InChIKeyKNTPEMNGBCLFCX-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.21
Rot. Bonds4

About methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate

methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate (PubChem CID 156817110) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
PubChem CID156817110
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Namemethyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F
InChIInChI=1S/C20H17FN4O3/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/h3-10H,1-2H3,(H2,22,23)(H,24,26)
InChIKeyKNTPEMNGBCLFCX-UHFFFAOYSA-N
XLogP3.21
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate (CID 156817110) is methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]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)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?
The InChIKey is KNTPEMNGBCLFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/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/h3-10H,1-2H3,(H2,22,23)(H,24,26).
What are the key properties of methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?
methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate has a molecular weight of 380.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate is sourced from PubChem (CID 156817110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).