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

C16H23N5O4 — CID 87738769

IUPAC1,3-bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
SMILESCC(C)Cn1c(-c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CC(C)C)c1=O
InChIInChI=1S/C16H23N5O4/c1-10(2)7-19-13(12-6-17-18(5)9-12)14(21(24)25)15(22)20(16(19)23)8-11(3)4/h6,9-11H,7-8H2,1-5H3
InChIKeyFKSAQKOKBWGJLU-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.63
Rot. Bonds6

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

1,3-bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione (PubChem CID 87738769) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1,3-bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
PubChem CID87738769
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Name1,3-bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
SMILESCC(C)Cn1c(-c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CC(C)C)c1=O
InChIInChI=1S/C16H23N5O4/c1-10(2)7-19-13(12-6-17-18(5)9-12)14(21(24)25)15(22)20(16(19)23)8-11(3)4/h6,9-11H,7-8H2,1-5H3
InChIKeyFKSAQKOKBWGJLU-UHFFFAOYSA-N
XLogP1.63
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.63
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'}

Analyze 1,3-bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-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(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1,3-bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione (CID 87738769) is 1,3-bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1,3-bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1,3-bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione is CC(C)Cn1c(-c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CC(C)C)c1=O.
What is the InChIKey of 1,3-bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
The InChIKey is FKSAQKOKBWGJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4/c1-10(2)7-19-13(12-6-17-18(5)9-12)14(21(24)25)15(22)20(16(19)23)8-11(3)4/h6,9-11H,7-8H2,1-5H3.
What are the key properties of 1,3-bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
1,3-bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione has a molecular weight of 349.39 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87738769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).