N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide

C12H10Cl3N3O3 — CID 3090176

IUPACN-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide
SMILESCc1cc(=O)n(C(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cn1
InChIInChI=1S/C12H10Cl3N3O3/c1-7-5-9(19)18(6-16-7)11(12(13,14)15)17-10(20)8-3-2-4-21-8/h2-6,11H,1H3,(H,17,20)
InChIKeyZOTNKWUZJMXHQA-UHFFFAOYSA-N
MW350.59 g/mol
LogP2.44
Rot. Bonds3

About N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide

N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide (PubChem CID 3090176) has the molecular formula C12H10Cl3N3O3 and a molecular weight of 350.59 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide
PubChem CID3090176
Molecular FormulaC12H10Cl3N3O3
Molecular Weight350.59 g/mol
Exact Mass348.98
IUPAC NameN-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide
SMILESCc1cc(=O)n(C(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cn1
InChIInChI=1S/C12H10Cl3N3O3/c1-7-5-9(19)18(6-16-7)11(12(13,14)15)17-10(20)8-3-2-4-21-8/h2-6,11H,1H3,(H,17,20)
InChIKeyZOTNKWUZJMXHQA-UHFFFAOYSA-N
XLogP2.44
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.59
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide?
The IUPAC name of N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide (CID 3090176) is N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide is Cc1cc(=O)n(C(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cn1.
What is the InChIKey of N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide?
The InChIKey is ZOTNKWUZJMXHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3N3O3/c1-7-5-9(19)18(6-16-7)11(12(13,14)15)17-10(20)8-3-2-4-21-8/h2-6,11H,1H3,(H,17,20).
What are the key properties of N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide?
N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide has a molecular weight of 350.59 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 3090176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).