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

C20H20F2N8O2 — CID 178058909

IUPAC2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(methylaminomethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCNCc1c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c(=O)n1CC#N
InChIInChI=1S/C20H20F2N8O2/c1-11-5-12(9-27-8-11)29-19(31)18(17(10-26-2)28(4-3-23)20(29)32)30(25)16-7-14(22)13(21)6-15(16)24/h5-9,26H,4,10,24-25H2,1-2H3
InChIKeyBSMAJZDZTCLOQZ-UHFFFAOYSA-N
MW442.43 g/mol
LogP0.82
Rot. Bonds6

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

2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(methylaminomethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 178058909) has the molecular formula C20H20F2N8O2 and a molecular weight of 442.43 g/mol. Its IUPAC name is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(methylaminomethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(methylaminomethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID178058909
Molecular FormulaC20H20F2N8O2
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Name2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(methylaminomethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCNCc1c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c(=O)n1CC#N
InChIInChI=1S/C20H20F2N8O2/c1-11-5-12(9-27-8-11)29-19(31)18(17(10-26-2)28(4-3-23)20(29)32)30(25)16-7-14(22)13(21)6-15(16)24/h5-9,26H,4,10,24-25H2,1-2H3
InChIKeyBSMAJZDZTCLOQZ-UHFFFAOYSA-N
XLogP0.82
TPSA147.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(methylaminomethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(methylaminomethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 178058909) is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(methylaminomethyl)-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-(methylaminomethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(methylaminomethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is CNCc1c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c(=O)n1CC#N.
What is the InChIKey of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(methylaminomethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is BSMAJZDZTCLOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N8O2/c1-11-5-12(9-27-8-11)29-19(31)18(17(10-26-2)28(4-3-23)20(29)32)30(25)16-7-14(22)13(21)6-15(16)24/h5-9,26H,4,10,24-25H2,1-2H3.
What are the key properties of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(methylaminomethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(methylaminomethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 442.43 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 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-(methylaminomethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 178058909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).