methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate

C14H11FN4O3 — CID 123321949

IUPACmethyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(Nc3ncc(F)c(N)n3)ccc2o1
InChIInChI=1S/C14H11FN4O3/c1-21-13(20)11-5-7-4-8(2-3-10(7)22-11)18-14-17-6-9(15)12(16)19-14/h2-6H,1H3,(H3,16,17,18,19)
InChIKeyLKKWBVWDJBBWKS-UHFFFAOYSA-N
MW302.27 g/mol
LogP2.47
Rot. Bonds3

About methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate

methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate (PubChem CID 123321949) has the molecular formula C14H11FN4O3 and a molecular weight of 302.27 g/mol. Its IUPAC name is methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate
PubChem CID123321949
Molecular FormulaC14H11FN4O3
Molecular Weight302.27 g/mol
Exact Mass302.08
IUPAC Namemethyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(Nc3ncc(F)c(N)n3)ccc2o1
InChIInChI=1S/C14H11FN4O3/c1-21-13(20)11-5-7-4-8(2-3-10(7)22-11)18-14-17-6-9(15)12(16)19-14/h2-6H,1H3,(H3,16,17,18,19)
InChIKeyLKKWBVWDJBBWKS-UHFFFAOYSA-N
XLogP2.47
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate
CID 66758836
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
[5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone
CID 22061014
5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid
CID 22061034
5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane
CID 91558535
methyl 5-ethyl-1-benzofuran-2-carboxylate
CID 121014658
5-fluoro-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 83736723
[5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 158090231
methyl 5-fluoro-6-methoxy-1-benzofuran-2-carboxylate
CID 165463721
[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-aminofuro[2,3-b]pyridine-2-carboxylate
CID 45356738

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate (CID 123321949) is methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate is COC(=O)c1cc2cc(Nc3ncc(F)c(N)n3)ccc2o1.
What is the InChIKey of methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate?
The InChIKey is LKKWBVWDJBBWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O3/c1-21-13(20)11-5-7-4-8(2-3-10(7)22-11)18-14-17-6-9(15)12(16)19-14/h2-6H,1H3,(H3,16,17,18,19).
What are the key properties of methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate?
methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate has a molecular weight of 302.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 123321949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).