[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

C21H18F2N4O5S — CID 30756969

IUPAC[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H18F2N4O5S/c1-11-18(20(33-2)27-19(25-11)15-4-3-7-31-15)21(30)32-10-17(29)24-9-16(28)26-12-5-6-13(22)14(23)8-12/h3-8H,9-10H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyFBGHNRYRCGGLNS-UHFFFAOYSA-N
MW476.46 g/mol
LogP2.96
Rot. Bonds8

About [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 30756969) has the molecular formula C21H18F2N4O5S and a molecular weight of 476.46 g/mol. Its IUPAC name is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID30756969
Molecular FormulaC21H18F2N4O5S
Molecular Weight476.46 g/mol
Exact Mass476.10
IUPAC Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H18F2N4O5S/c1-11-18(20(33-2)27-19(25-11)15-4-3-7-31-15)21(30)32-10-17(29)24-9-16(28)26-12-5-6-13(22)14(23)8-12/h3-8H,9-10H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyFBGHNRYRCGGLNS-UHFFFAOYSA-N
XLogP2.96
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (CID 30756969) is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is CSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is FBGHNRYRCGGLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O5S/c1-11-18(20(33-2)27-19(25-11)15-4-3-7-31-15)21(30)32-10-17(29)24-9-16(28)26-12-5-6-13(22)14(23)8-12/h3-8H,9-10H2,1-2H3,(H,24,29)(H,26,28).
What are the key properties of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 476.46 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 30756969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).