1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione

C24H22FIN4O5S — CID 118918605

IUPAC1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCCS(=O)(=O)Cc1cccc(-n2c(=O)[nH]c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C24H22FIN4O5S/c1-4-36(34,35)12-14-6-5-7-16(10-14)30-20-13(2)23(32)29(3)21(19(20)22(31)28-24(30)33)27-18-9-8-15(26)11-17(18)25/h5-11,27H,4,12H2,1-3H3,(H,28,31,33)
InChIKeyGBCGBQYXGIJJBZ-UHFFFAOYSA-N
MW624.43 g/mol
LogP3.11
Rot. Bonds6

About 1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione

1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 118918605) has the molecular formula C24H22FIN4O5S and a molecular weight of 624.43 g/mol. Its IUPAC name is 1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
PubChem CID118918605
Molecular FormulaC24H22FIN4O5S
Molecular Weight624.43 g/mol
Exact Mass624.03
IUPAC Name1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCCS(=O)(=O)Cc1cccc(-n2c(=O)[nH]c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C24H22FIN4O5S/c1-4-36(34,35)12-14-6-5-7-16(10-14)30-20-13(2)23(32)29(3)21(19(20)22(31)28-24(30)33)27-18-9-8-15(26)11-17(18)25/h5-11,27H,4,12H2,1-3H3,(H,28,31,33)
InChIKeyGBCGBQYXGIJJBZ-UHFFFAOYSA-N
XLogP3.11
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (CID 118918605) is 1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione is CCS(=O)(=O)Cc1cccc(-n2c(=O)[nH]c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.
What is the InChIKey of 1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The InChIKey is GBCGBQYXGIJJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FIN4O5S/c1-4-36(34,35)12-14-6-5-7-16(10-14)30-20-13(2)23(32)29(3)21(19(20)22(31)28-24(30)33)27-18-9-8-15(26)11-17(18)25/h5-11,27H,4,12H2,1-3H3,(H,28,31,33).
What are the key properties of 1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 624.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfonylmethyl)phenyl]-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 118918605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).