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

C24H17Cl2F2N7O2 — CID 178058833

IUPAC2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(-c3ccc(Cl)c(Cl)c3)n(CC#N)c2=O)c1
InChIInChI=1S/C24H17Cl2F2N7O2/c1-12-6-14(11-32-10-12)34-23(36)22(35(31)20-9-18(28)17(27)8-19(20)30)21(33(5-4-29)24(34)37)13-2-3-15(25)16(26)7-13/h2-3,6-11H,5,30-31H2,1H3
InChIKeyCUCMIHDFXQGRGR-UHFFFAOYSA-N
MW544.35 g/mol
LogP4.07
Rot. Bonds5

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

2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 178058833) has the molecular formula C24H17Cl2F2N7O2 and a molecular weight of 544.35 g/mol. Its IUPAC name is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID178058833
Molecular FormulaC24H17Cl2F2N7O2
Molecular Weight544.35 g/mol
Exact Mass543.08
IUPAC Name2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(-c3ccc(Cl)c(Cl)c3)n(CC#N)c2=O)c1
InChIInChI=1S/C24H17Cl2F2N7O2/c1-12-6-14(11-32-10-12)34-23(36)22(35(31)20-9-18(28)17(27)8-19(20)30)21(33(5-4-29)24(34)37)13-2-3-15(25)16(26)7-13/h2-3,6-11H,5,30-31H2,1H3
InChIKeyCUCMIHDFXQGRGR-UHFFFAOYSA-N
XLogP4.07
TPSA135.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.35
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 178058833) is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-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)c3)n(CC#N)c2=O)c1.
What is the InChIKey of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is CUCMIHDFXQGRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F2N7O2/c1-12-6-14(11-32-10-12)34-23(36)22(35(31)20-9-18(28)17(27)8-19(20)30)21(33(5-4-29)24(34)37)13-2-3-15(25)16(26)7-13/h2-3,6-11H,5,30-31H2,1H3.
What are the key properties of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 544.35 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 178058833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).