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

C19H17F2N7O2 — CID 178058914

IUPAC2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(C)n(CC#N)c2=O)c1
InChIInChI=1S/C19H17F2N7O2/c1-10-5-12(9-25-8-10)27-18(29)17(11(2)26(4-3-22)19(27)30)28(24)16-7-14(21)13(20)6-15(16)23/h5-9H,4,23-24H2,1-2H3
InChIKeyUEQMSQGCKQVYOL-UHFFFAOYSA-N
MW413.39 g/mol
LogP1.41
Rot. Bonds4

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

2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 178058914) has the molecular formula C19H17F2N7O2 and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID178058914
Molecular FormulaC19H17F2N7O2
Molecular Weight413.39 g/mol
Exact Mass413.14
IUPAC Name2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(C)n(CC#N)c2=O)c1
InChIInChI=1S/C19H17F2N7O2/c1-10-5-12(9-25-8-10)27-18(29)17(11(2)26(4-3-22)19(27)30)28(24)16-7-14(21)13(20)6-15(16)23/h5-9H,4,23-24H2,1-2H3
InChIKeyUEQMSQGCKQVYOL-UHFFFAOYSA-N
XLogP1.41
TPSA135.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.41
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-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 178058914) is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-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-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is Cc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(C)n(CC#N)c2=O)c1.
What is the InChIKey of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is UEQMSQGCKQVYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N7O2/c1-10-5-12(9-25-8-10)27-18(29)17(11(2)26(4-3-22)19(27)30)28(24)16-7-14(21)13(20)6-15(16)23/h5-9H,4,23-24H2,1-2H3.
What are the key properties of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 413.39 g/mol, XLogP of 1.41, 4 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-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 178058914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).