3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione

C17H23N5O5 — CID 87725766

IUPAC3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
SMILESCCCCn1c(=O)c([N+](=O)[O-])c(/C=C/c2cnn(C)c2)n(CCOC)c1=O
InChIInChI=1S/C17H23N5O5/c1-4-5-8-21-16(23)15(22(25)26)14(20(17(21)24)9-10-27-3)7-6-13-11-18-19(2)12-13/h6-7,11-12H,4-5,8-10H2,1-3H3/b7-6+
InChIKeyWGBCLQVACXOYNC-VOTSOKGWSA-N
MW377.40 g/mol
LogP1.27
Rot. Bonds9

About 3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione

3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (PubChem CID 87725766) has the molecular formula C17H23N5O5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
PubChem CID87725766
Molecular FormulaC17H23N5O5
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Name3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
SMILESCCCCn1c(=O)c([N+](=O)[O-])c(/C=C/c2cnn(C)c2)n(CCOC)c1=O
InChIInChI=1S/C17H23N5O5/c1-4-5-8-21-16(23)15(22(25)26)14(20(17(21)24)9-10-27-3)7-6-13-11-18-19(2)12-13/h6-7,11-12H,4-5,8-10H2,1-3H3/b7-6+
InChIKeyWGBCLQVACXOYNC-VOTSOKGWSA-N
XLogP1.27
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.27
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 3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (CID 87725766) is 3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is CCCCn1c(=O)c([N+](=O)[O-])c(/C=C/c2cnn(C)c2)n(CCOC)c1=O.
What is the InChIKey of 3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is WGBCLQVACXOYNC-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H23N5O5/c1-4-5-8-21-16(23)15(22(25)26)14(20(17(21)24)9-10-27-3)7-6-13-11-18-19(2)12-13/h6-7,11-12H,4-5,8-10H2,1-3H3/b7-6+.
What are the key properties of 3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 377.40 g/mol, XLogP of 1.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87725766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).