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

C16H21N5O6 — CID 87725680

IUPAC1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
SMILESCOC(C)n1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(C(C)OC)c1=O
InChIInChI=1S/C16H21N5O6/c1-10(26-4)19-13(7-6-12-8-17-18(3)9-12)14(21(24)25)15(22)20(16(19)23)11(2)27-5/h6-11H,1-5H3/b7-6+
InChIKeyRJNIZCRMDNHARH-VOTSOKGWSA-N
MW379.37 g/mol
LogP1.15
Rot. Bonds7

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

1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (PubChem CID 87725680) has the molecular formula C16H21N5O6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
PubChem CID87725680
Molecular FormulaC16H21N5O6
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Name1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
SMILESCOC(C)n1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(C(C)OC)c1=O
InChIInChI=1S/C16H21N5O6/c1-10(26-4)19-13(7-6-12-8-17-18(3)9-12)14(21(24)25)15(22)20(16(19)23)11(2)27-5/h6-11H,1-5H3/b7-6+
InChIKeyRJNIZCRMDNHARH-VOTSOKGWSA-N
XLogP1.15
TPSA123.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-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 1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (CID 87725680) is 1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is COC(C)n1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(C(C)OC)c1=O.
What is the InChIKey of 1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is RJNIZCRMDNHARH-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21N5O6/c1-10(26-4)19-13(7-6-12-8-17-18(3)9-12)14(21(24)25)15(22)20(16(19)23)11(2)27-5/h6-11H,1-5H3/b7-6+.
What are the key properties of 1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 379.37 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87725680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).