1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione

C9H13N3O4 — CID 71362817

IUPAC1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione
SMILESCCCn1c(=O)c([N+](=O)[O-])c(C)n(C)c1=O
InChIInChI=1S/C9H13N3O4/c1-4-5-11-8(13)7(12(15)16)6(2)10(3)9(11)14/h4-5H2,1-3H3
InChIKeyQLVYFOWDBYKONF-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.17
Rot. Bonds3

About 1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione

1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione (PubChem CID 71362817) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione
PubChem CID71362817
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione
SMILESCCCn1c(=O)c([N+](=O)[O-])c(C)n(C)c1=O
InChIInChI=1S/C9H13N3O4/c1-4-5-11-8(13)7(12(15)16)6(2)10(3)9(11)14/h4-5H2,1-3H3
InChIKeyQLVYFOWDBYKONF-UHFFFAOYSA-N
XLogP0.17
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione?
The IUPAC name of 1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione (CID 71362817) is 1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione.
What is the SMILES notation for 1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione?
The canonical SMILES for 1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione is CCCn1c(=O)c([N+](=O)[O-])c(C)n(C)c1=O.
What is the InChIKey of 1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione?
The InChIKey is QLVYFOWDBYKONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-4-5-11-8(13)7(12(15)16)6(2)10(3)9(11)14/h4-5H2,1-3H3.
What are the key properties of 1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione?
1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione has a molecular weight of 227.22 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-5-nitro-3-propylpyrimidine-2,4-dione is sourced from PubChem (CID 71362817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).