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

C17H23N5O5 — CID 87725765

IUPAC3-butyl-1-(1-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(C(C)OC)c1=O
InChIInChI=1S/C17H23N5O5/c1-5-6-9-20-16(23)15(22(25)26)14(21(17(20)24)12(2)27-4)8-7-13-10-18-19(3)11-13/h7-8,10-12H,5-6,9H2,1-4H3/b8-7+
InChIKeyRJOWNHPFXGFKSZ-BQYQJAHWSA-N
MW377.40 g/mol
LogP1.79
Rot. Bonds8

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

3-butyl-1-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (PubChem CID 87725765) has the molecular formula C17H23N5O5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-butyl-1-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-1-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
PubChem CID87725765
Molecular FormulaC17H23N5O5
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Name3-butyl-1-(1-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(C(C)OC)c1=O
InChIInChI=1S/C17H23N5O5/c1-5-6-9-20-16(23)15(22(25)26)14(21(17(20)24)12(2)27-4)8-7-13-10-18-19(3)11-13/h7-8,10-12H,5-6,9H2,1-4H3/b8-7+
InChIKeyRJOWNHPFXGFKSZ-BQYQJAHWSA-N
XLogP1.79
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.79
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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Related Compounds

1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87724930
1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione
CID 87724959
1,3-dibutyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725100
1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725351
1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725405
1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725680
1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725681
3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725766
3-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione
CID 87725923
3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione
CID 87725924
1,3-Bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
CID 87738769
1,3-Diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
CID 87739251

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-butyl-1-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (CID 87725765) is 3-butyl-1-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-butyl-1-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-butyl-1-(1-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(C(C)OC)c1=O.
What is the InChIKey of 3-butyl-1-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is RJOWNHPFXGFKSZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H23N5O5/c1-5-6-9-20-16(23)15(22(25)26)14(21(17(20)24)12(2)27-4)8-7-13-10-18-19(3)11-13/h7-8,10-12H,5-6,9H2,1-4H3/b8-7+.
What are the key properties of 3-butyl-1-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
3-butyl-1-(1-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 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87725765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).