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

C9H8N4O4S — CID 63811440

IUPAC1-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
SMILESCc1ncc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)s1
InChIInChI=1S/C9H8N4O4S/c1-5-10-2-6(18-5)3-12-4-7(13(16)17)8(14)11-9(12)15/h2,4H,3H2,1H3,(H,11,14,15)
InChIKeyZHUOVGRJARPVIB-UHFFFAOYSA-N
MW268.25 g/mol
LogP0.26
Rot. Bonds3

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

1-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione (PubChem CID 63811440) has the molecular formula C9H8N4O4S and a molecular weight of 268.25 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
PubChem CID63811440
Molecular FormulaC9H8N4O4S
Molecular Weight268.25 g/mol
Exact Mass268.03
IUPAC Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
SMILESCc1ncc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)s1
InChIInChI=1S/C9H8N4O4S/c1-5-10-2-6(18-5)3-12-4-7(13(16)17)8(14)11-9(12)15/h2,4H,3H2,1H3,(H,11,14,15)
InChIKeyZHUOVGRJARPVIB-UHFFFAOYSA-N
XLogP0.26
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 50.26
H-Bond Donors ≤ 51
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 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione (CID 63811440) is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione is Cc1ncc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)s1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is ZHUOVGRJARPVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4S/c1-5-10-2-6(18-5)3-12-4-7(13(16)17)8(14)11-9(12)15/h2,4H,3H2,1H3,(H,11,14,15).
What are the key properties of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione?
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 268.25 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63811440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).