ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C22H22F2N4O4S — CID 71515604

IUPACethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C22H22F2N4O4S/c1-4-32-22(29)28-33(3,30)13-14-6-5-7-16(10-14)26-21-25-12-18(24)20(27-21)17-9-8-15(23)11-19(17)31-2/h5-12H,4,13H2,1-3H3,(H,25,26,27)
InChIKeyVQAYFOJQHDLFNL-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.93
Rot. Bonds7

About ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 71515604) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID71515604
Molecular FormulaC22H22F2N4O4S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Nameethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C22H22F2N4O4S/c1-4-32-22(29)28-33(3,30)13-14-6-5-7-16(10-14)26-21-25-12-18(24)20(27-21)17-9-8-15(23)11-19(17)31-2/h5-12H,4,13H2,1-3H3,(H,25,26,27)
InChIKeyVQAYFOJQHDLFNL-UHFFFAOYSA-N
XLogP4.93
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 71515604) is ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1.
What is the InChIKey of ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is VQAYFOJQHDLFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c1-4-32-22(29)28-33(3,30)13-14-6-5-7-16(10-14)26-21-25-12-18(24)20(27-21)17-9-8-15(23)11-19(17)31-2/h5-12H,4,13H2,1-3H3,(H,25,26,27).
What are the key properties of ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 476.51 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 71515604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).