4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C23H27FN4O5S — CID 58236299

IUPAC4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCCc1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1CS(C)(=O)=O
InChIInChI=1S/C23H27FN4O5S/c1-6-14-8-7-9-18(16(14)13-34(5,29)30)27-22-17(24)12-25-23(28-22)26-15-10-19(31-2)21(33-4)20(11-15)32-3/h7-12H,6,13H2,1-5H3,(H2,25,26,27,28)
InChIKeyRMWBATIGYBMDRX-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.24
Rot. Bonds10

About 4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 58236299) has the molecular formula C23H27FN4O5S and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID58236299
Molecular FormulaC23H27FN4O5S
Molecular Weight490.56 g/mol
Exact Mass490.17
IUPAC Name4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCCc1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1CS(C)(=O)=O
InChIInChI=1S/C23H27FN4O5S/c1-6-14-8-7-9-18(16(14)13-34(5,29)30)27-22-17(24)12-25-23(28-22)26-15-10-19(31-2)21(33-4)20(11-15)32-3/h7-12H,6,13H2,1-5H3,(H2,25,26,27,28)
InChIKeyRMWBATIGYBMDRX-UHFFFAOYSA-N
XLogP4.24
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate
CID 67286108
4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58123153
[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 90835460
5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953317
5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953198
5-fluoro-4-N-(2-methoxyphenyl)-2-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 17311136
N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236448
5-chloro-4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 25070016
4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 67093783
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one
CID 123665831

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 58236299) is 4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is CCc1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1CS(C)(=O)=O.
What is the InChIKey of 4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is RMWBATIGYBMDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5S/c1-6-14-8-7-9-18(16(14)13-34(5,29)30)27-22-17(24)12-25-23(28-22)26-15-10-19(31-2)21(33-4)20(11-15)32-3/h7-12H,6,13H2,1-5H3,(H2,25,26,27,28).
What are the key properties of 4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 490.56 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58236299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).