3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione

C16H19N3O5 — CID 23113309

IUPAC3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(C)c([N+](=O)[O-])c(=O)n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C16H19N3O5/c1-4-9-17-11(2)14(19(22)23)15(20)18(16(17)21)10-12-5-7-13(24-3)8-6-12/h5-8H,4,9-10H2,1-3H3
InChIKeyGPIQFJBNVULFHG-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.69
Rot. Bonds6

About 3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione

3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione (PubChem CID 23113309) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione
PubChem CID23113309
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(C)c([N+](=O)[O-])c(=O)n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C16H19N3O5/c1-4-9-17-11(2)14(19(22)23)15(20)18(16(17)21)10-12-5-7-13(24-3)8-6-12/h5-8H,4,9-10H2,1-3H3
InChIKeyGPIQFJBNVULFHG-UHFFFAOYSA-N
XLogP1.69
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione (CID 23113309) is 3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione is CCCn1c(C)c([N+](=O)[O-])c(=O)n(Cc2ccc(OC)cc2)c1=O.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione?
The InChIKey is GPIQFJBNVULFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-4-9-17-11(2)14(19(22)23)15(20)18(16(17)21)10-12-5-7-13(24-3)8-6-12/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione?
3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione has a molecular weight of 333.34 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitro-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 23113309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).