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

C20H17FN4O6 — CID 22060256

IUPACmethyl 5-[[5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Nc2ncc(F)c(Nc3ccc(O)c(C(=O)OC)c3)n2)ccc1O
InChIInChI=1S/C20H17FN4O6/c1-30-18(28)12-7-10(3-5-15(12)26)23-17-14(21)9-22-20(25-17)24-11-4-6-16(27)13(8-11)19(29)31-2/h3-9,26-27H,1-2H3,(H2,22,23,24,25)
InChIKeyUOXQJIXDQKXWRH-UHFFFAOYSA-N
MW428.38 g/mol
LogP3.09
Rot. Bonds6

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

methyl 5-[[5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]amino]-2-hydroxybenzoate (PubChem CID 22060256) has the molecular formula C20H17FN4O6 and a molecular weight of 428.38 g/mol. Its IUPAC name is methyl 5-[[5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]amino]-2-hydroxybenzoate
PubChem CID22060256
Molecular FormulaC20H17FN4O6
Molecular Weight428.38 g/mol
Exact Mass428.11
IUPAC Namemethyl 5-[[5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Nc2ncc(F)c(Nc3ccc(O)c(C(=O)OC)c3)n2)ccc1O
InChIInChI=1S/C20H17FN4O6/c1-30-18(28)12-7-10(3-5-15(12)26)23-17-14(21)9-22-20(25-17)24-11-4-6-16(27)13(8-11)19(29)31-2/h3-9,26-27H,1-2H3,(H2,22,23,24,25)
InChIKeyUOXQJIXDQKXWRH-UHFFFAOYSA-N
XLogP3.09
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 53.09
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-[[5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]amino]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[[5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]amino]-2-hydroxybenzoate (CID 22060256) is methyl 5-[[5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[[5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[[5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]amino]-2-hydroxybenzoate is COC(=O)c1cc(Nc2ncc(F)c(Nc3ccc(O)c(C(=O)OC)c3)n2)ccc1O.
What is the InChIKey of methyl 5-[[5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]amino]-2-hydroxybenzoate?
The InChIKey is UOXQJIXDQKXWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O6/c1-30-18(28)12-7-10(3-5-15(12)26)23-17-14(21)9-22-20(25-17)24-11-4-6-16(27)13(8-11)19(29)31-2/h3-9,26-27H,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 5-[[5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]amino]-2-hydroxybenzoate?
methyl 5-[[5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]amino]-2-hydroxybenzoate has a molecular weight of 428.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 22060256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).