[1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-1-phenyl-3-(trifluoromethyl)pyrazol-1-ium-5-yl]urea

C26H24F4N9O2+ — CID 69036503

About [1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-1-phenyl-3-(trifluoromethyl)pyrazol-1-ium-5-yl]urea

[1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-1-phenyl-3-(trifluoromethyl)pyrazol-1-ium-5-yl]urea (PubChem CID 69036503) has the molecular formula C26H24F4N9O2+ and a molecular weight of 570.53 g/mol. Its IUPAC name is [1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-1-phenyl-3-(trifluoromethyl)pyrazol-1-ium-5-yl]urea.

Molecular Properties

• Compound Name: [1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-1-phenyl-3-(trifluoromethyl)pyrazol-1-ium-5-yl]urea
• PubChem CID: 69036503
• Molecular Formula: C26H24F4N9O2+
• Molecular Weight: 570.53 g/mol
• Exact Mass: 570.20
• IUPAC Name: [1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-1-phenyl-3-(trifluoromethyl)pyrazol-1-ium-5-yl]urea
• SMILES: CNc1ncc2c(n1)N(C)C(=O)N(c1cc([N+]3(c4ccccc4)N=C(C(F)(F)F)C=C3NC(N)=O)c(F)cc1C)C2
• InChI: InChI=1S/C26H23F4N9O2/c1-14-9-17(27)19(10-18(14)38-13-15-12-33-24(32-2)35-22(15)37(3)25(38)41)39(16-7-5-4-6-8-16)21(34-23(31)40)11-20(36-39)26(28,29)30/h4-12H,13H2,1-3H3,(H3-,31,32,33,34,35,36,40)/p+1
• InChIKey: CFLDVPNRUGIHNH-UHFFFAOYSA-O
• XLogP: 4.62
• TPSA: 128.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-1-phenyl-3-(trifluoromethyl)pyrazol-1-ium-5-yl]urea (CID 69036503) is [1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-1-phenyl-3-(trifluoromethyl)pyrazol-1-ium-5-yl]urea.

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

The canonical SMILES for [1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-1-phenyl-3-(trifluoromethyl)pyrazol-1-ium-5-yl]urea is CNc1ncc2c(n1)N(C)C(=O)N(c1cc([N+]3(c4ccccc4)N=C(C(F)(F)F)C=C3NC(N)=O)c(F)cc1C)C2.

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

The InChIKey is CFLDVPNRUGIHNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23F4N9O2/c1-14-9-17(27)19(10-18(14)38-13-15-12-33-24(32-2)35-22(15)37(3)25(38)41)39(16-7-5-4-6-8-16)21(34-23(31)40)11-20(36-39)26(28,29)30/h4-12H,13H2,1-3H3,(H3-,31,32,33,34,35,36,40)/p+1.

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

[1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-1-phenyl-3-(trifluoromethyl)pyrazol-1-ium-5-yl]urea has a molecular weight of 570.53 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-1-phenyl-3-(trifluoromethyl)pyrazol-1-ium-5-yl]urea is sourced from PubChem (CID 69036503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).