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

C24H18ClF2N7O2 — CID 178059284

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

2-[6-(3-chlorophenyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 178059284) has the molecular formula C24H18ClF2N7O2 and a molecular weight of 509.90 g/mol. Its IUPAC name is 2-[6-(3-chlorophenyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-(3-chlorophenyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
• PubChem CID: 178059284
• Molecular Formula: C24H18ClF2N7O2
• Molecular Weight: 509.90 g/mol
• Exact Mass: 509.12
• IUPAC Name: 2-[6-(3-chlorophenyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
• SMILES: Cc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(-c3cccc(Cl)c3)n(CC#N)c2=O)c1
• InChI: InChI=1S/C24H18ClF2N7O2/c1-13-7-16(12-31-11-13)33-23(35)22(34(30)20-10-18(27)17(26)9-19(20)29)21(32(6-5-28)24(33)36)14-3-2-4-15(25)8-14/h2-4,7-12H,6,29-30H2,1H3
• InChIKey: SEFHSXNLLWOIQM-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 135.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.90
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[6-(3-chlorophenyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[6-(3-chlorophenyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 178059284) is 2-[6-(3-chlorophenyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

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

The canonical SMILES for 2-[6-(3-chlorophenyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is Cc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(-c3cccc(Cl)c3)n(CC#N)c2=O)c1.

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

The InChIKey is SEFHSXNLLWOIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N7O2/c1-13-7-16(12-31-11-13)33-23(35)22(34(30)20-10-18(27)17(26)9-19(20)29)21(32(6-5-28)24(33)36)14-3-2-4-15(25)8-14/h2-4,7-12H,6,29-30H2,1H3.

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

2-[6-(3-chlorophenyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 509.90 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-chlorophenyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 178059284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).