methyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate

C20H17FN4O6 — CID 141072940

IUPACmethyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Nc2nc(N)c(F)c(-c3ccc(O)c(C(=O)OC)c3)n2)ccc1O
InChIInChI=1S/C20H17FN4O6/c1-30-18(28)11-7-9(3-5-13(11)26)16-15(21)17(22)25-20(24-16)23-10-4-6-14(27)12(8-10)19(29)31-2/h3-8,26-27H,1-2H3,(H3,22,23,24,25)
InChIKeyQJINIOKAFUNLRT-UHFFFAOYSA-N
MW428.38 g/mol
LogP2.59
Rot. Bonds5

About methyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate

methyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate (PubChem CID 141072940) has the molecular formula C20H17FN4O6 and a molecular weight of 428.38 g/mol. Its IUPAC name is methyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate
PubChem CID141072940
Molecular FormulaC20H17FN4O6
Molecular Weight428.38 g/mol
Exact Mass428.11
IUPAC Namemethyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Nc2nc(N)c(F)c(-c3ccc(O)c(C(=O)OC)c3)n2)ccc1O
InChIInChI=1S/C20H17FN4O6/c1-30-18(28)11-7-9(3-5-13(11)26)16-15(21)17(22)25-20(24-16)23-10-4-6-14(27)12(8-10)19(29)31-2/h3-8,26-27H,1-2H3,(H3,22,23,24,25)
InChIKeyQJINIOKAFUNLRT-UHFFFAOYSA-N
XLogP2.59
TPSA156.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate (CID 141072940) is methyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate is COC(=O)c1cc(Nc2nc(N)c(F)c(-c3ccc(O)c(C(=O)OC)c3)n2)ccc1O.
What is the InChIKey of methyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate?
The InChIKey is QJINIOKAFUNLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O6/c1-30-18(28)11-7-9(3-5-13(11)26)16-15(21)17(22)25-20(24-16)23-10-4-6-14(27)12(8-10)19(29)31-2/h3-8,26-27H,1-2H3,(H3,22,23,24,25).
What are the key properties of methyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate?
methyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate has a molecular weight of 428.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate is sourced from PubChem (CID 141072940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).