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

C23H16F4N8O2 — CID 178058868

IUPAC2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-3-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(-c3cnc(F)c(F)c3)n(CC#N)c2=O)c1
InChIInChI=1S/C23H16F4N8O2/c1-11-4-13(10-31-8-11)34-22(36)20(35(30)18-7-15(25)14(24)6-17(18)29)19(33(3-2-28)23(34)37)12-5-16(26)21(27)32-9-12/h4-10H,3,29-30H2,1H3
InChIKeyRXPNJXYGVFEATN-UHFFFAOYSA-N
MW512.43 g/mol
LogP2.44
Rot. Bonds5

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

2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-3-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 178058868) has the molecular formula C23H16F4N8O2 and a molecular weight of 512.43 g/mol. Its IUPAC name is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-3-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-3-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID178058868
Molecular FormulaC23H16F4N8O2
Molecular Weight512.43 g/mol
Exact Mass512.13
IUPAC Name2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-3-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(-c3cnc(F)c(F)c3)n(CC#N)c2=O)c1
InChIInChI=1S/C23H16F4N8O2/c1-11-4-13(10-31-8-11)34-22(36)20(35(30)18-7-15(25)14(24)6-17(18)29)19(33(3-2-28)23(34)37)12-5-16(26)21(27)32-9-12/h4-10H,3,29-30H2,1H3
InChIKeyRXPNJXYGVFEATN-UHFFFAOYSA-N
XLogP2.44
TPSA148.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-3-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-difluoro-3-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 178058868) is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-3-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-difluoro-3-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-difluoro-3-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(-c3cnc(F)c(F)c3)n(CC#N)c2=O)c1.
What is the InChIKey of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-3-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is RXPNJXYGVFEATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N8O2/c1-11-4-13(10-31-8-11)34-22(36)20(35(30)18-7-15(25)14(24)6-17(18)29)19(33(3-2-28)23(34)37)12-5-16(26)21(27)32-9-12/h4-10H,3,29-30H2,1H3.
What are the key properties of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-3-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-3-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 512.43 g/mol, XLogP of 2.44, 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-difluoro-3-pyridinyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 178058868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).