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

C16H21N5O5 — CID 87725924

IUPAC3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CCOC)c1=O
InChIInChI=1S/C16H21N5O5/c1-4-7-19-13(6-5-12-10-17-18(2)11-12)14(21(24)25)15(22)20(16(19)23)8-9-26-3/h5-6,10-11H,4,7-9H2,1-3H3/b6-5+
InChIKeyBYFPWECGJYJJCF-AATRIKPKSA-N
MW363.37 g/mol
LogP0.88
Rot. Bonds8

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

3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione (PubChem CID 87725924) has the molecular formula C16H21N5O5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione
PubChem CID87725924
Molecular FormulaC16H21N5O5
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CCOC)c1=O
InChIInChI=1S/C16H21N5O5/c1-4-7-19-13(6-5-12-10-17-18(2)11-12)14(21(24)25)15(22)20(16(19)23)8-9-26-3/h5-6,10-11H,4,7-9H2,1-3H3/b6-5+
InChIKeyBYFPWECGJYJJCF-AATRIKPKSA-N
XLogP0.88
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.88
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'}

Analyze 3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione (CID 87725924) is 3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione is CCCn1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CCOC)c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The InChIKey is BYFPWECGJYJJCF-AATRIKPKSA-N. The full InChI is InChI=1S/C16H21N5O5/c1-4-7-19-13(6-5-12-10-17-18(2)11-12)14(21(24)25)15(22)20(16(19)23)8-9-26-3/h5-6,10-11H,4,7-9H2,1-3H3/b6-5+.
What are the key properties of 3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione?
3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione has a molecular weight of 363.37 g/mol, XLogP of 0.88, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 87725924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).