1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea

C26H24F2N8O3 — CID 67203561

About 1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea

1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea (PubChem CID 67203561) has the molecular formula C26H24F2N8O3 and a molecular weight of 534.53 g/mol. Its IUPAC name is 1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea
• PubChem CID: 67203561
• Molecular Formula: C26H24F2N8O3
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.19
• IUPAC Name: 1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea
• SMILES: CNc1ncc2c(n1)N(c1cccc(F)c1)C(=O)N(c1ccc(F)c(NC(=O)Nc3cc(C(C)C)no3)c1)C2
• InChI: InChI=1S/C26H24F2N8O3/c1-14(2)20-11-22(39-34-20)32-25(37)31-21-10-17(7-8-19(21)28)35-13-15-12-30-24(29-3)33-23(15)36(26(35)38)18-6-4-5-16(27)9-18/h4-12,14H,13H2,1-3H3,(H,29,30,33)(H2,31,32,37)
• InChIKey: OBOHPMFNWGKYPF-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 128.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea?

The IUPAC name of 1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea (CID 67203561) is 1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea.

What is the SMILES notation for 1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea?

The canonical SMILES for 1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea is CNc1ncc2c(n1)N(c1cccc(F)c1)C(=O)N(c1ccc(F)c(NC(=O)Nc3cc(C(C)C)no3)c1)C2.

What is the InChIKey of 1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea?

The InChIKey is OBOHPMFNWGKYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8O3/c1-14(2)20-11-22(39-34-20)32-25(37)31-21-10-17(7-8-19(21)28)35-13-15-12-30-24(29-3)33-23(15)36(26(35)38)18-6-4-5-16(27)9-18/h4-12,14H,13H2,1-3H3,(H,29,30,33)(H2,31,32,37).

What are the key properties of 1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea?

1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea has a molecular weight of 534.53 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea is sourced from PubChem (CID 67203561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).