3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile

C17H19FN6O4 — CID 6977565

IUPAC3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile
SMILESCN(C)c1ccc([C@@H](C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)c(F)c1C#N
InChIInChI=1S/C17H19FN6O4/c1-21(2)12-6-5-9(14(18)10(12)7-19)11(8-24(27)28)13-15(20)22(3)17(26)23(4)16(13)25/h5-6,11H,8,20H2,1-4H3/t11-/m1/s1
InChIKeyZJZCCPYDUMJHKX-LLVKDONJSA-N
MW390.38 g/mol
LogP0.15
Rot. Bonds5

About 3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile

3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile (PubChem CID 6977565) has the molecular formula C17H19FN6O4 and a molecular weight of 390.38 g/mol. Its IUPAC name is 3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile
PubChem CID6977565
Molecular FormulaC17H19FN6O4
Molecular Weight390.38 g/mol
Exact Mass390.15
IUPAC Name3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile
SMILESCN(C)c1ccc([C@@H](C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)c(F)c1C#N
InChIInChI=1S/C17H19FN6O4/c1-21(2)12-6-5-9(14(18)10(12)7-19)11(8-24(27)28)13-15(20)22(3)17(26)23(4)16(13)25/h5-6,11H,8,20H2,1-4H3/t11-/m1/s1
InChIKeyZJZCCPYDUMJHKX-LLVKDONJSA-N
XLogP0.15
TPSA140.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile?
The IUPAC name of 3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile (CID 6977565) is 3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile?
The canonical SMILES for 3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile is CN(C)c1ccc([C@@H](C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)c(F)c1C#N.
What is the InChIKey of 3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile?
The InChIKey is ZJZCCPYDUMJHKX-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19FN6O4/c1-21(2)12-6-5-9(14(18)10(12)7-19)11(8-24(27)28)13-15(20)22(3)17(26)23(4)16(13)25/h5-6,11H,8,20H2,1-4H3/t11-/m1/s1.
What are the key properties of 3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile?
3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile has a molecular weight of 390.38 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-nitroethyl]-6-(dimethylamino)-2-fluorobenzonitrile is sourced from PubChem (CID 6977565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).