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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 55816748
CID 55816748
CID 56184478
CID 56184478
CID 61280241
CID 61280241
CID 61280838
CID 61280838
CID 61280839
CID 61280839
CID 61280840
CID 61280840
CID 61281033
CID 61281033
CID 61281034
CID 61281034
CID 61281035
CID 61281035
CID 61281226
CID 61281226
CID 61506447
CID 61506447
CID 61517593
CID 61517593

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).