[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamic acid

C26H24FN5O5 — CID 155000549

About [3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamic acid

[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamic acid (PubChem CID 155000549) has the molecular formula C26H24FN5O5 and a molecular weight of 505.51 g/mol. Its IUPAC name is [3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamic acid
• PubChem CID: 155000549
• Molecular Formula: C26H24FN5O5
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.18
• IUPAC Name: [3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamic acid
• SMILES: Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NC(=O)O)c4)c3c(C)c(=O)n2C)c(F)c1
• InChI: InChI=1S/C26H24FN5O5/c1-13-7-10-19(18(27)11-13)29-22-20-21(14(2)23(33)30(22)3)31(26(37)32(24(20)34)16-8-9-16)17-6-4-5-15(12-17)28-25(35)36/h4-7,10-12,16,28-29H,8-9H2,1-3H3,(H,35,36)
• InChIKey: FDIWWVWBBZLULN-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamic acid (CID 155000549) is [3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamic acid.

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

The canonical SMILES for [3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamic acid is Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NC(=O)O)c4)c3c(C)c(=O)n2C)c(F)c1.

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

The InChIKey is FDIWWVWBBZLULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O5/c1-13-7-10-19(18(27)11-13)29-22-20-21(14(2)23(33)30(22)3)31(26(37)32(24(20)34)16-8-9-16)17-6-4-5-15(12-17)28-25(35)36/h4-7,10-12,16,28-29H,8-9H2,1-3H3,(H,35,36).

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

[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamic acid has a molecular weight of 505.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamic acid is sourced from PubChem (CID 155000549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).