1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione

C11H12N6O4 — CID 103057351

IUPAC1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione
SMILESCNc1cnc(Cn2c(=O)c([N+](=O)[O-])cn(C)c2=O)cn1
InChIInChI=1S/C11H12N6O4/c1-12-9-4-13-7(3-14-9)5-16-10(18)8(17(20)21)6-15(2)11(16)19/h3-4,6H,5H2,1-2H3,(H,12,14)
InChIKeyXKRVWWZVIYGTKB-UHFFFAOYSA-N
MW292.26 g/mol
LogP-0.66
Rot. Bonds4

About 1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione

1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione (PubChem CID 103057351) has the molecular formula C11H12N6O4 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione
PubChem CID103057351
Molecular FormulaC11H12N6O4
Molecular Weight292.26 g/mol
Exact Mass292.09
IUPAC Name1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione
SMILESCNc1cnc(Cn2c(=O)c([N+](=O)[O-])cn(C)c2=O)cn1
InChIInChI=1S/C11H12N6O4/c1-12-9-4-13-7(3-14-9)5-16-10(18)8(17(20)21)6-15(2)11(16)19/h3-4,6H,5H2,1-2H3,(H,12,14)
InChIKeyXKRVWWZVIYGTKB-UHFFFAOYSA-N
XLogP-0.66
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
CID 79765240
3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione
CID 63801324
3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione
CID 63801349
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine
CID 103057250
N-methyl-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazin-2-amine
CID 114253462
methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate
CID 79022153
2-[[5-(methylamino)pyrazin-2-yl]methyl]phthalazin-1-one
CID 103057043
3-[[5-(methylamino)pyrazin-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 103057431
1-[[5-(methylamino)pyrazin-2-yl]methyl]pyrimidine-2,4-dione
CID 103057147
3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801499
5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-N-methylpyrazin-2-amine
CID 103057413
5-amino-1-methyl-3-[(1-methyltriazol-4-yl)methyl]pyrimidine-2,4-dione
CID 107042848

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione (CID 103057351) is 1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione is CNc1cnc(Cn2c(=O)c([N+](=O)[O-])cn(C)c2=O)cn1.
What is the InChIKey of 1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is XKRVWWZVIYGTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O4/c1-12-9-4-13-7(3-14-9)5-16-10(18)8(17(20)21)6-15(2)11(16)19/h3-4,6H,5H2,1-2H3,(H,12,14).
What are the key properties of 1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione?
1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 292.26 g/mol, XLogP of -0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 103057351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).