3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione

C14H19N5O4 — CID 87739191

IUPAC3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
SMILESCCn1c(=O)c([N+](=O)[O-])c(-c2cnn(C)c2)n(CC(C)C)c1=O
InChIInChI=1S/C14H19N5O4/c1-5-17-13(20)12(19(22)23)11(10-6-15-16(4)8-10)18(14(17)21)7-9(2)3/h6,8-9H,5,7H2,1-4H3
InChIKeyJXPKPKJMOKWZTF-UHFFFAOYSA-N
MW321.34 g/mol
LogP0.99
Rot. Bonds5

About 3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione

3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione (PubChem CID 87739191) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
PubChem CID87739191
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
SMILESCCn1c(=O)c([N+](=O)[O-])c(-c2cnn(C)c2)n(CC(C)C)c1=O
InChIInChI=1S/C14H19N5O4/c1-5-17-13(20)12(19(22)23)11(10-6-15-16(4)8-10)18(14(17)21)7-9(2)3/h6,8-9H,5,7H2,1-4H3
InChIKeyJXPKPKJMOKWZTF-UHFFFAOYSA-N
XLogP0.99
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.99
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 3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione (CID 87739191) is 3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione is CCn1c(=O)c([N+](=O)[O-])c(-c2cnn(C)c2)n(CC(C)C)c1=O.
What is the InChIKey of 3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
The InChIKey is JXPKPKJMOKWZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-5-17-13(20)12(19(22)23)11(10-6-15-16(4)8-10)18(14(17)21)7-9(2)3/h6,8-9H,5,7H2,1-4H3.
What are the key properties of 3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione has a molecular weight of 321.34 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87739191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).