1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea

C23H16F3N9O3 — CID 24858253

About 1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea

1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 24858253) has the molecular formula C23H16F3N9O3 and a molecular weight of 523.44 g/mol. Its IUPAC name is 1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 24858253
• Molecular Formula: C23H16F3N9O3
• Molecular Weight: 523.44 g/mol
• Exact Mass: 523.13
• IUPAC Name: 1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
• SMILES: [H]/N=c1\ncn(O)c2c1c(=O)ccn2-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
• InChI: InChI=1S/C23H16F3N9O3/c24-23(25,26)13-1-6-17(34-11-28-10-30-34)16(9-13)32-22(37)31-14-2-4-15(5-3-14)33-8-7-18(36)19-20(27)29-12-35(38)21(19)33/h1-12,27,38H,(H2,31,32,37)/b27-20-
• InChIKey: VSMYTXHNSDRUSJ-OOAXWGSJSA-N
• XLogP: 3.15
• TPSA: 155.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea (CID 24858253) is 1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea is [H]/N=c1\ncn(O)c2c1c(=O)ccn2-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1.

What is the InChIKey of 1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?

The InChIKey is VSMYTXHNSDRUSJ-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H16F3N9O3/c24-23(25,26)13-1-6-17(34-11-28-10-30-34)16(9-13)32-22(37)31-14-2-4-15(5-3-14)33-8-7-18(36)19-20(27)29-12-35(38)21(19)33/h1-12,27,38H,(H2,31,32,37)/b27-20-.

What are the key properties of 1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?

1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 523.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24858253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).