N-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride

C6H6ClN3O3 — CID 19076265

IUPACN-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride
SMILESCc1cn(NC(=O)Cl)c(=O)[nH]c1=O
InChIInChI=1S/C6H6ClN3O3/c1-3-2-10(9-5(7)12)6(13)8-4(3)11/h2H,1H3,(H,9,12)(H,8,11,13)
InChIKeyPXSUPCALCDJGKV-UHFFFAOYSA-N
MW203.59 g/mol
LogP-0.25
Rot. Bonds1

About N-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride

N-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride (PubChem CID 19076265) has the molecular formula C6H6ClN3O3 and a molecular weight of 203.59 g/mol. Its IUPAC name is N-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride.

Molecular Properties

Compound NameN-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride
PubChem CID19076265
Molecular FormulaC6H6ClN3O3
Molecular Weight203.59 g/mol
Exact Mass203.01
IUPAC NameN-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride
SMILESCc1cn(NC(=O)Cl)c(=O)[nH]c1=O
InChIInChI=1S/C6H6ClN3O3/c1-3-2-10(9-5(7)12)6(13)8-4(3)11/h2H,1H3,(H,9,12)(H,8,11,13)
InChIKeyPXSUPCALCDJGKV-UHFFFAOYSA-N
XLogP-0.25
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.59
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride?
The IUPAC name of N-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride (CID 19076265) is N-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride.
What is the SMILES notation for N-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride?
The canonical SMILES for N-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride is Cc1cn(NC(=O)Cl)c(=O)[nH]c1=O.
What is the InChIKey of N-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride?
The InChIKey is PXSUPCALCDJGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O3/c1-3-2-10(9-5(7)12)6(13)8-4(3)11/h2H,1H3,(H,9,12)(H,8,11,13).
What are the key properties of N-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride?
N-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride has a molecular weight of 203.59 g/mol, XLogP of -0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-2,4-dioxopyrimidin-1-yl)carbamoyl chloride is sourced from PubChem (CID 19076265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).