ethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate

C22H28N4O6 — CID 11697974

IUPACethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate
SMILESCCCn1c(/C=C/c2ccc(NCC(=O)OCC)cc2)c([N+](=O)[O-])c(=O)n(CCC)c1=O
InChIInChI=1S/C22H28N4O6/c1-4-13-24-18(20(26(30)31)21(28)25(14-5-2)22(24)29)12-9-16-7-10-17(11-8-16)23-15-19(27)32-6-3/h7-12,23H,4-6,13-15H2,1-3H3/b12-9+
InChIKeyKHROBKYSWOIUHQ-FMIVXFBMSA-N
MW444.49 g/mol
LogP2.88
Rot. Bonds11

About ethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate

ethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate (PubChem CID 11697974) has the molecular formula C22H28N4O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate
PubChem CID11697974
Molecular FormulaC22H28N4O6
Molecular Weight444.49 g/mol
Exact Mass444.20
IUPAC Nameethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate
SMILESCCCn1c(/C=C/c2ccc(NCC(=O)OCC)cc2)c([N+](=O)[O-])c(=O)n(CCC)c1=O
InChIInChI=1S/C22H28N4O6/c1-4-13-24-18(20(26(30)31)21(28)25(14-5-2)22(24)29)12-9-16-7-10-17(11-8-16)23-15-19(27)32-6-3/h7-12,23H,4-6,13-15H2,1-3H3/b12-9+
InChIKeyKHROBKYSWOIUHQ-FMIVXFBMSA-N
XLogP2.88
TPSA125.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.88
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 ethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate?
The IUPAC name of ethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate (CID 11697974) is ethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate is CCCn1c(/C=C/c2ccc(NCC(=O)OCC)cc2)c([N+](=O)[O-])c(=O)n(CCC)c1=O.
What is the InChIKey of ethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate?
The InChIKey is KHROBKYSWOIUHQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H28N4O6/c1-4-13-24-18(20(26(30)31)21(28)25(14-5-2)22(24)29)12-9-16-7-10-17(11-8-16)23-15-19(27)32-6-3/h7-12,23H,4-6,13-15H2,1-3H3/b12-9+.
What are the key properties of ethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate?
ethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate has a molecular weight of 444.49 g/mol, XLogP of 2.88, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate is sourced from PubChem (CID 11697974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).