methyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate

C20H19FN6O4 — CID 22060912

IUPACmethyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Nc2ncc(F)c(Nc3cc(N)cc(C(=O)OC)c3)n2)c1
InChIInChI=1S/C20H19FN6O4/c1-30-18(28)10-3-12(22)7-14(5-10)25-17-16(21)9-24-20(27-17)26-15-6-11(19(29)31-2)4-13(23)8-15/h3-9H,22-23H2,1-2H3,(H2,24,25,26,27)
InChIKeyPVYDXWKWJBNTCV-UHFFFAOYSA-N
MW426.41 g/mol
LogP2.84
Rot. Bonds6

About methyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate

methyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate (PubChem CID 22060912) has the molecular formula C20H19FN6O4 and a molecular weight of 426.41 g/mol. Its IUPAC name is methyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate
PubChem CID22060912
Molecular FormulaC20H19FN6O4
Molecular Weight426.41 g/mol
Exact Mass426.15
IUPAC Namemethyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Nc2ncc(F)c(Nc3cc(N)cc(C(=O)OC)c3)n2)c1
InChIInChI=1S/C20H19FN6O4/c1-30-18(28)10-3-12(22)7-14(5-10)25-17-16(21)9-24-20(27-17)26-15-6-11(19(29)31-2)4-13(23)8-15/h3-9H,22-23H2,1-2H3,(H2,24,25,26,27)
InChIKeyPVYDXWKWJBNTCV-UHFFFAOYSA-N
XLogP2.84
TPSA154.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate (CID 22060912) is methyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate is COC(=O)c1cc(N)cc(Nc2ncc(F)c(Nc3cc(N)cc(C(=O)OC)c3)n2)c1.
What is the InChIKey of methyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate?
The InChIKey is PVYDXWKWJBNTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O4/c1-30-18(28)10-3-12(22)7-14(5-10)25-17-16(21)9-24-20(27-17)26-15-6-11(19(29)31-2)4-13(23)8-15/h3-9H,22-23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of methyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate?
methyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate has a molecular weight of 426.41 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22060912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).