2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

C23H16Cl2F2N8O2 — CID 178058771

About 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 178058771) has the molecular formula C23H16Cl2F2N8O2 and a molecular weight of 545.34 g/mol. Its IUPAC name is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
• PubChem CID: 178058771
• Molecular Formula: C23H16Cl2F2N8O2
• Molecular Weight: 545.34 g/mol
• Exact Mass: 544.07
• IUPAC Name: 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
• SMILES: Cc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(-c3ccc(Cl)c(Cl)n3)n(CC#N)c2=O)c1
• InChI: InChI=1S/C23H16Cl2F2N8O2/c1-11-6-12(10-31-9-11)34-22(36)20(35(30)18-8-15(27)14(26)7-16(18)29)19(33(5-4-28)23(34)37)17-3-2-13(24)21(25)32-17/h2-3,6-10H,5,29-30H2,1H3
• InChIKey: YISOGPOUHWUIGH-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 148.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.34
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 178058771) is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?

The canonical SMILES for 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is Cc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(-c3ccc(Cl)c(Cl)n3)n(CC#N)c2=O)c1.

What is the InChIKey of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?

The InChIKey is YISOGPOUHWUIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F2N8O2/c1-11-6-12(10-31-9-11)34-22(36)20(35(30)18-8-15(27)14(26)7-16(18)29)19(33(5-4-28)23(34)37)17-3-2-13(24)21(25)32-17/h2-3,6-10H,5,29-30H2,1H3.

What are the key properties of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?

2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 545.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 178058771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).