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

C18H25N5O4 — CID 87725351

IUPAC1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
SMILESCCCCn1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CC(C)C)c1=O
InChIInChI=1S/C18H25N5O4/c1-5-6-9-21-15(8-7-14-10-19-20(4)12-14)16(23(26)27)17(24)22(18(21)25)11-13(2)3/h7-8,10,12-13H,5-6,9,11H2,1-4H3/b8-7+
InChIKeyJLVMOIMQVACLNR-BQYQJAHWSA-N
MW375.43 g/mol
LogP2.28
Rot. Bonds8

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

1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (PubChem CID 87725351) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
PubChem CID87725351
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
SMILESCCCCn1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CC(C)C)c1=O
InChIInChI=1S/C18H25N5O4/c1-5-6-9-21-15(8-7-14-10-19-20(4)12-14)16(23(26)27)17(24)22(18(21)25)11-13(2)3/h7-8,10,12-13H,5-6,9,11H2,1-4H3/b8-7+
InChIKeyJLVMOIMQVACLNR-BQYQJAHWSA-N
XLogP2.28
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (CID 87725351) is 1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is CCCCn1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CC(C)C)c1=O.
What is the InChIKey of 1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is JLVMOIMQVACLNR-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-5-6-9-21-15(8-7-14-10-19-20(4)12-14)16(23(26)27)17(24)22(18(21)25)11-13(2)3/h7-8,10,12-13H,5-6,9,11H2,1-4H3/b8-7+.
What are the key properties of 1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 375.43 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87725351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).