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

C16H21N5O5 — CID 87725923

IUPAC3-(1-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(C(C)OC)c1=O
InChIInChI=1S/C16H21N5O5/c1-5-8-19-13(7-6-12-9-17-18(3)10-12)14(21(24)25)15(22)20(16(19)23)11(2)26-4/h6-7,9-11H,5,8H2,1-4H3/b7-6+
InChIKeyRFNUZNXZBHBVQP-VOTSOKGWSA-N
MW363.37 g/mol
LogP1.40
Rot. Bonds7

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

3-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione (PubChem CID 87725923) has the molecular formula C16H21N5O5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione
PubChem CID87725923
Molecular FormulaC16H21N5O5
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name3-(1-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(C(C)OC)c1=O
InChIInChI=1S/C16H21N5O5/c1-5-8-19-13(7-6-12-9-17-18(3)10-12)14(21(24)25)15(22)20(16(19)23)11(2)26-4/h6-7,9-11H,5,8H2,1-4H3/b7-6+
InChIKeyRFNUZNXZBHBVQP-VOTSOKGWSA-N
XLogP1.40
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.40
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-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione (CID 87725923) is 3-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-(1-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(C(C)OC)c1=O.
What is the InChIKey of 3-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The InChIKey is RFNUZNXZBHBVQP-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21N5O5/c1-5-8-19-13(7-6-12-9-17-18(3)10-12)14(21(24)25)15(22)20(16(19)23)11(2)26-4/h6-7,9-11H,5,8H2,1-4H3/b7-6+.
What are the key properties of 3-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione?
3-(1-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 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 87725923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).