3-[(4-methoxyphenyl)methyl]-1,6-dimethyl-5-nitropyrimidine-2,4-dione

C14H15N3O5 — CID 87724923

IUPAC3-[(4-methoxyphenyl)methyl]-1,6-dimethyl-5-nitropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c([N+](=O)[O-])c(C)n(C)c2=O)cc1
InChIInChI=1S/C14H15N3O5/c1-9-12(17(20)21)13(18)16(14(19)15(9)2)8-10-4-6-11(22-3)7-5-10/h4-7H,8H2,1-3H3
InChIKeyDLHDFYUZSMICIF-UHFFFAOYSA-N
MW305.29 g/mol
LogP0.82
Rot. Bonds4

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

3-[(4-methoxyphenyl)methyl]-1,6-dimethyl-5-nitropyrimidine-2,4-dione (PubChem CID 87724923) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1,6-dimethyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-1,6-dimethyl-5-nitropyrimidine-2,4-dione
PubChem CID87724923
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name3-[(4-methoxyphenyl)methyl]-1,6-dimethyl-5-nitropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c([N+](=O)[O-])c(C)n(C)c2=O)cc1
InChIInChI=1S/C14H15N3O5/c1-9-12(17(20)21)13(18)16(14(19)15(9)2)8-10-4-6-11(22-3)7-5-10/h4-7H,8H2,1-3H3
InChIKeyDLHDFYUZSMICIF-UHFFFAOYSA-N
XLogP0.82
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.82
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]-1,6-dimethyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1,6-dimethyl-5-nitropyrimidine-2,4-dione (CID 87724923) is 3-[(4-methoxyphenyl)methyl]-1,6-dimethyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1,6-dimethyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1,6-dimethyl-5-nitropyrimidine-2,4-dione is COc1ccc(Cn2c(=O)c([N+](=O)[O-])c(C)n(C)c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1,6-dimethyl-5-nitropyrimidine-2,4-dione?
The InChIKey is DLHDFYUZSMICIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-9-12(17(20)21)13(18)16(14(19)15(9)2)8-10-4-6-11(22-3)7-5-10/h4-7H,8H2,1-3H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-1,6-dimethyl-5-nitropyrimidine-2,4-dione?
3-[(4-methoxyphenyl)methyl]-1,6-dimethyl-5-nitropyrimidine-2,4-dione has a molecular weight of 305.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-1,6-dimethyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87724923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).