N-[3-[5-(2-fluoro-4-methylanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

C28H30FN5O5 — CID 126538816

About N-[3-[5-(2-fluoro-4-methylanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

N-[3-[5-(2-fluoro-4-methylanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 126538816) has the molecular formula C28H30FN5O5 and a molecular weight of 535.58 g/mol. Its IUPAC name is N-[3-[5-(2-fluoro-4-methylanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-fluoro-4-methylanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• PubChem CID: 126538816
• Molecular Formula: C28H30FN5O5
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.22
• IUPAC Name: N-[3-[5-(2-fluoro-4-methylanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-n2c(=O)n(CCCCO)c(=O)c3c(Nc4ccc(C)cc4F)n(C)c(=O)c(C)c32)c1
• InChI: InChI=1S/C28H30FN5O5/c1-16-10-11-22(21(29)14-16)31-25-23-24(17(2)26(37)32(25)4)34(20-9-7-8-19(15-20)30-18(3)36)28(39)33(27(23)38)12-5-6-13-35/h7-11,14-15,31,35H,5-6,12-13H2,1-4H3,(H,30,36)
• InChIKey: XBCJPISTOVDBCO-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-fluoro-4-methylanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[5-(2-fluoro-4-methylanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (CID 126538816) is N-[3-[5-(2-fluoro-4-methylanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[5-(2-fluoro-4-methylanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[5-(2-fluoro-4-methylanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(=O)n(CCCCO)c(=O)c3c(Nc4ccc(C)cc4F)n(C)c(=O)c(C)c32)c1.

What is the InChIKey of N-[3-[5-(2-fluoro-4-methylanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The InChIKey is XBCJPISTOVDBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O5/c1-16-10-11-22(21(29)14-16)31-25-23-24(17(2)26(37)32(25)4)34(20-9-7-8-19(15-20)30-18(3)36)28(39)33(27(23)38)12-5-6-13-35/h7-11,14-15,31,35H,5-6,12-13H2,1-4H3,(H,30,36).

What are the key properties of N-[3-[5-(2-fluoro-4-methylanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

N-[3-[5-(2-fluoro-4-methylanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 535.58 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-fluoro-4-methylanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 126538816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).