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

C20H19F2N7O2 — CID 178058873

IUPAC2-[5-(N,2-diamino-4,5-difluoroanilino)-6-ethyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCCc1c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c(=O)n1CC#N
InChIInChI=1S/C20H19F2N7O2/c1-3-16-18(29(25)17-8-14(22)13(21)7-15(17)24)19(30)28(20(31)27(16)5-4-23)12-6-11(2)9-26-10-12/h6-10H,3,5,24-25H2,1-2H3
InChIKeyFBAIUPJZWHKSAI-UHFFFAOYSA-N
MW427.42 g/mol
LogP1.66
Rot. Bonds5

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

2-[5-(N,2-diamino-4,5-difluoroanilino)-6-ethyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 178058873) has the molecular formula C20H19F2N7O2 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-ethyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(N,2-diamino-4,5-difluoroanilino)-6-ethyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID178058873
Molecular FormulaC20H19F2N7O2
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Name2-[5-(N,2-diamino-4,5-difluoroanilino)-6-ethyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCCc1c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c(=O)n1CC#N
InChIInChI=1S/C20H19F2N7O2/c1-3-16-18(29(25)17-8-14(22)13(21)7-15(17)24)19(30)28(20(31)27(16)5-4-23)12-6-11(2)9-26-10-12/h6-10H,3,5,24-25H2,1-2H3
InChIKeyFBAIUPJZWHKSAI-UHFFFAOYSA-N
XLogP1.66
TPSA135.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.66
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-ethyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-ethyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 178058873) is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-ethyl-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-ethyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-ethyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is CCc1c(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-ethyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is FBAIUPJZWHKSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O2/c1-3-16-18(29(25)17-8-14(22)13(21)7-15(17)24)19(30)28(20(31)27(16)5-4-23)12-6-11(2)9-26-10-12/h6-10H,3,5,24-25H2,1-2H3.
What are the key properties of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-ethyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(N,2-diamino-4,5-difluoroanilino)-6-ethyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 427.42 g/mol, XLogP of 1.66, 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-ethyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 178058873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).