methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate

C22H17FN4O5 — CID 66758836

IUPACmethyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(Nc3ncc(F)c(Nc4ccc5c(c4)OCCO5)n3)ccc2o1
InChIInChI=1S/C22H17FN4O5/c1-29-21(28)19-9-12-8-13(2-4-16(12)32-19)26-22-24-11-15(23)20(27-22)25-14-3-5-17-18(10-14)31-7-6-30-17/h2-5,8-11H,6-7H2,1H3,(H2,24,25,26,27)
InChIKeyRGVRWLOUPZIMIN-UHFFFAOYSA-N
MW436.40 g/mol
LogP4.41
Rot. Bonds5

About methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate

methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate (PubChem CID 66758836) has the molecular formula C22H17FN4O5 and a molecular weight of 436.40 g/mol. Its IUPAC name is methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate
PubChem CID66758836
Molecular FormulaC22H17FN4O5
Molecular Weight436.40 g/mol
Exact Mass436.12
IUPAC Namemethyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(Nc3ncc(F)c(Nc4ccc5c(c4)OCCO5)n3)ccc2o1
InChIInChI=1S/C22H17FN4O5/c1-29-21(28)19-9-12-8-13(2-4-16(12)32-19)26-22-24-11-15(23)20(27-22)25-14-3-5-17-18(10-14)31-7-6-30-17/h2-5,8-11H,6-7H2,1H3,(H2,24,25,26,27)
InChIKeyRGVRWLOUPZIMIN-UHFFFAOYSA-N
XLogP4.41
TPSA107.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 158090231
[5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-yl]-piperidin-1-ylmethanone;hydrochloride
CID 158090230
methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate
CID 123321949
3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid
CID 66759751
N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide
CID 67233855
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
CID 22060456
N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine
CID 22060771
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80747835
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine
CID 11523723
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060728
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 66759544
2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
CID 68817102

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate (CID 66758836) is methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate is COC(=O)c1cc2cc(Nc3ncc(F)c(Nc4ccc5c(c4)OCCO5)n3)ccc2o1.
What is the InChIKey of methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is RGVRWLOUPZIMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O5/c1-29-21(28)19-9-12-8-13(2-4-16(12)32-19)26-22-24-11-15(23)20(27-22)25-14-3-5-17-18(10-14)31-7-6-30-17/h2-5,8-11H,6-7H2,1H3,(H2,24,25,26,27).
What are the key properties of methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate?
methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 436.40 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 66758836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).