1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione

C14H13N3O5 — CID 753706

IUPAC1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione
SMILESCc1c(C(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H13N3O5/c1-8-11(13(19)16(3)14(20)15(8)2)12(18)9-4-6-10(7-5-9)17(21)22/h4-7H,1-3H3
InChIKeyFPXONXPIBRSJNJ-UHFFFAOYSA-N
MW303.27 g/mol
LogP0.53
Rot. Bonds3

About 1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione

1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione (PubChem CID 753706) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione
PubChem CID753706
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione
SMILESCc1c(C(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H13N3O5/c1-8-11(13(19)16(3)14(20)15(8)2)12(18)9-4-6-10(7-5-9)17(21)22/h4-7H,1-3H3
InChIKeyFPXONXPIBRSJNJ-UHFFFAOYSA-N
XLogP0.53
TPSA104.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-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 1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione?
The IUPAC name of 1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione (CID 753706) is 1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione?
The canonical SMILES for 1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione is Cc1c(C(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione?
The InChIKey is FPXONXPIBRSJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-8-11(13(19)16(3)14(20)15(8)2)12(18)9-4-6-10(7-5-9)17(21)22/h4-7H,1-3H3.
What are the key properties of 1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione?
1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione has a molecular weight of 303.27 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione is sourced from PubChem (CID 753706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).