6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(2,2-difluoroethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;ethane

C20H23BrF3N5O2 — CID 145486688

About 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(2,2-difluoroethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;ethane

6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(2,2-difluoroethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;ethane (PubChem CID 145486688) has the molecular formula C20H23BrF3N5O2 and a molecular weight of 502.34 g/mol. Its IUPAC name is 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(2,2-difluoroethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;ethane.

Molecular Properties

• Compound Name: 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(2,2-difluoroethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;ethane
• PubChem CID: 145486688
• Molecular Formula: C20H23BrF3N5O2
• Molecular Weight: 502.34 g/mol
• Exact Mass: 501.10
• IUPAC Name: 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(2,2-difluoroethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;ethane
• SMILES: CC.Cn1c(=O)c2c(-c3cc(F)ccc3Br)c(CN)c(NCC(F)F)nc2n(C)c1=O
• InChI: InChI=1S/C18H17BrF3N5O2.C2H6/c1-26-16-14(17(28)27(2)18(26)29)13(9-5-8(20)3-4-11(9)19)10(6-23)15(25-16)24-7-12(21)22;1-2/h3-5,12H,6-7,23H2,1-2H3,(H,24,25);1-2H3
• InChIKey: QGYHZLKJKSMZIA-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 94.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.34
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(2,2-difluoroethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;ethane?

The IUPAC name of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(2,2-difluoroethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;ethane (CID 145486688) is 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(2,2-difluoroethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;ethane.

What is the SMILES notation for 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(2,2-difluoroethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;ethane?

The canonical SMILES for 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(2,2-difluoroethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;ethane is CC.Cn1c(=O)c2c(-c3cc(F)ccc3Br)c(CN)c(NCC(F)F)nc2n(C)c1=O.

What is the InChIKey of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(2,2-difluoroethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;ethane?

The InChIKey is QGYHZLKJKSMZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3N5O2.C2H6/c1-26-16-14(17(28)27(2)18(26)29)13(9-5-8(20)3-4-11(9)19)10(6-23)15(25-16)24-7-12(21)22;1-2/h3-5,12H,6-7,23H2,1-2H3,(H,24,25);1-2H3.

What are the key properties of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(2,2-difluoroethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;ethane?

6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(2,2-difluoroethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;ethane has a molecular weight of 502.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(2,2-difluoroethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;ethane is sourced from PubChem (CID 145486688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).