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

C20H19F2N7O2 — CID 178058784

IUPAC(2R)-2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]propanenitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(C)n([C@H](C)C#N)c2=O)c1
InChIInChI=1S/C20H19F2N7O2/c1-10-4-13(9-26-8-10)28-19(30)18(12(3)27(20(28)31)11(2)7-23)29(25)17-6-15(22)14(21)5-16(17)24/h4-6,8-9,11H,24-25H2,1-3H3/t11-/m1/s1
InChIKeyGYIFVDDVPUBXDM-LLVKDONJSA-N
MW427.42 g/mol
LogP1.97
Rot. Bonds4

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

(2R)-2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]propanenitrile (PubChem CID 178058784) has the molecular formula C20H19F2N7O2 and a molecular weight of 427.42 g/mol. Its IUPAC name is (2R)-2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]propanenitrile
PubChem CID178058784
Molecular FormulaC20H19F2N7O2
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Name(2R)-2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]propanenitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(C)n([C@H](C)C#N)c2=O)c1
InChIInChI=1S/C20H19F2N7O2/c1-10-4-13(9-26-8-10)28-19(30)18(12(3)27(20(28)31)11(2)7-23)29(25)17-6-15(22)14(21)5-16(17)24/h4-6,8-9,11H,24-25H2,1-3H3/t11-/m1/s1
InChIKeyGYIFVDDVPUBXDM-LLVKDONJSA-N
XLogP1.97
TPSA135.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.97
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 (2R)-2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]propanenitrile?
The IUPAC name of (2R)-2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]propanenitrile (CID 178058784) is (2R)-2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]propanenitrile.
What is the SMILES notation for (2R)-2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]propanenitrile?
The canonical SMILES for (2R)-2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]propanenitrile is Cc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(C)n([C@H](C)C#N)c2=O)c1.
What is the InChIKey of (2R)-2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]propanenitrile?
The InChIKey is GYIFVDDVPUBXDM-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19F2N7O2/c1-10-4-13(9-26-8-10)28-19(30)18(12(3)27(20(28)31)11(2)7-23)29(25)17-6-15(22)14(21)5-16(17)24/h4-6,8-9,11H,24-25H2,1-3H3/t11-/m1/s1.
What are the key properties of (2R)-2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]propanenitrile?
(2R)-2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]propanenitrile has a molecular weight of 427.42 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 178058784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).