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

C18H25N5O4 — CID 87725100

IUPAC1,3-dibutyl-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(CCCC)c1=O
InChIInChI=1S/C18H25N5O4/c1-4-6-10-21-15(9-8-14-12-19-20(3)13-14)16(23(26)27)17(24)22(18(21)25)11-7-5-2/h8-9,12-13H,4-7,10-11H2,1-3H3/b9-8+
InChIKeyOCTHBUDXCDFRGM-CMDGGOBGSA-N
MW375.43 g/mol
LogP2.42
Rot. Bonds9

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

1,3-dibutyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (PubChem CID 87725100) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1,3-dibutyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dibutyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
PubChem CID87725100
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name1,3-dibutyl-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(CCCC)c1=O
InChIInChI=1S/C18H25N5O4/c1-4-6-10-21-15(9-8-14-12-19-20(3)13-14)16(23(26)27)17(24)22(18(21)25)11-7-5-2/h8-9,12-13H,4-7,10-11H2,1-3H3/b9-8+
InChIKeyOCTHBUDXCDFRGM-CMDGGOBGSA-N
XLogP2.42
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.42
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 1,3-dibutyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1,3-dibutyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (CID 87725100) is 1,3-dibutyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dibutyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1,3-dibutyl-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(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is OCTHBUDXCDFRGM-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-4-6-10-21-15(9-8-14-12-19-20(3)13-14)16(23(26)27)17(24)22(18(21)25)11-7-5-2/h8-9,12-13H,4-7,10-11H2,1-3H3/b9-8+.
What are the key properties of 1,3-dibutyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
1,3-dibutyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 375.43 g/mol, XLogP of 2.42, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87725100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).