1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione

C13H13N3O5 — CID 60734739

IUPAC1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H13N3O5/c1-8-6-15(13(18)14-12(8)17)7-9-5-10(16(19)20)3-4-11(9)21-2/h3-6H,7H2,1-2H3,(H,14,17,18)
InChIKeySSCCXVHVVUJWRT-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.81
Rot. Bonds4

About 1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione

1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione (PubChem CID 60734739) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione
PubChem CID60734739
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H13N3O5/c1-8-6-15(13(18)14-12(8)17)7-9-5-10(16(19)20)3-4-11(9)21-2/h3-6H,7H2,1-2H3,(H,14,17,18)
InChIKeySSCCXVHVVUJWRT-UHFFFAOYSA-N
XLogP0.81
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
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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Related Compounds

1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde
CID 55048656
1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine
CID 66406687
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 63779276
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 56773501
1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 24619101
3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 30812291
1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione
CID 66423554
1-[(5-bromo-2-methoxyphenyl)methyl]-5-iodopyrimidine-2,4-dione
CID 79784796
5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one
CID 66309020
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2-[(2-methoxy-5-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 83044556

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione (CID 60734739) is 1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione is COc1ccc([N+](=O)[O-])cc1Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is SSCCXVHVVUJWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-8-6-15(13(18)14-12(8)17)7-9-5-10(16(19)20)3-4-11(9)21-2/h3-6H,7H2,1-2H3,(H,14,17,18).
What are the key properties of 1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione?
1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 291.26 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 60734739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).