1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione

C17H19N3O7 — CID 2904926

IUPAC1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione
SMILESCOc1ccc(C=Cc2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)c(OC)c1OC
InChIInChI=1S/C17H19N3O7/c1-18-11(13(20(23)24)16(21)19(2)17(18)22)8-6-10-7-9-12(25-3)15(27-5)14(10)26-4/h6-9H,1-5H3
InChIKeyQBCYTXJGIYVNER-UHFFFAOYSA-N
MW377.35 g/mol
LogP1.19
Rot. Bonds6

About 1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione

1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione (PubChem CID 2904926) has the molecular formula C17H19N3O7 and a molecular weight of 377.35 g/mol. Its IUPAC name is 1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione
PubChem CID2904926
Molecular FormulaC17H19N3O7
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione
SMILESCOc1ccc(C=Cc2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)c(OC)c1OC
InChIInChI=1S/C17H19N3O7/c1-18-11(13(20(23)24)16(21)19(2)17(18)22)8-6-10-7-9-12(25-3)15(27-5)14(10)26-4/h6-9H,1-5H3
InChIKeyQBCYTXJGIYVNER-UHFFFAOYSA-N
XLogP1.19
TPSA114.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.19
H-Bond Donors ≤ 50
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 1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione (CID 2904926) is 1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione is COc1ccc(C=Cc2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)c(OC)c1OC.
What is the InChIKey of 1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione?
The InChIKey is QBCYTXJGIYVNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7/c1-18-11(13(20(23)24)16(21)19(2)17(18)22)8-6-10-7-9-12(25-3)15(27-5)14(10)26-4/h6-9H,1-5H3.
What are the key properties of 1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione?
1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione has a molecular weight of 377.35 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2904926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).