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

C11H8Cl3N3O3 — CID 3090152

IUPACN-[2,2,2-trichloro-1-(6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide
SMILESO=C(NC(n1cnccc1=O)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C11H8Cl3N3O3/c12-11(13,14)10(17-6-15-4-3-8(17)18)16-9(19)7-2-1-5-20-7/h1-6,10H,(H,16,19)
InChIKeyHDOIQTGWOCZTOW-UHFFFAOYSA-N
MW336.56 g/mol
LogP2.14
Rot. Bonds3

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

N-[2,2,2-trichloro-1-(6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide (PubChem CID 3090152) has the molecular formula C11H8Cl3N3O3 and a molecular weight of 336.56 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide
PubChem CID3090152
Molecular FormulaC11H8Cl3N3O3
Molecular Weight336.56 g/mol
Exact Mass334.96
IUPAC NameN-[2,2,2-trichloro-1-(6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide
SMILESO=C(NC(n1cnccc1=O)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C11H8Cl3N3O3/c12-11(13,14)10(17-6-15-4-3-8(17)18)16-9(19)7-2-1-5-20-7/h1-6,10H,(H,16,19)
InChIKeyHDOIQTGWOCZTOW-UHFFFAOYSA-N
XLogP2.14
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.56
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]furan-2-carboxamide
CID 723261
N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]furan-2-carboxamide
CID 2887246
N-(2,2,2-trichloro-1-methoxyethyl)furan-2-carboxamide
CID 3090290
N-[(1S)-1-[benzyl(methyl)amino]-2,2,2-trichloroethyl]furan-2-carboxamide
CID 1159803
N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1119006
N-[2,2,2-trichloro-1-(1,3-thiazol-2-ylamino)ethyl]furan-2-carboxamide
CID 3509432
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium
CID 7081026
N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide
CID 3104209
N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide
CID 1106755
N-chlorofuran-2-carboxamide
CID 18537247
N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide
CID 678532
3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 78772298

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide?
The IUPAC name of N-[2,2,2-trichloro-1-(6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide (CID 3090152) is N-[2,2,2-trichloro-1-(6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide is O=C(NC(n1cnccc1=O)C(Cl)(Cl)Cl)c1ccco1.
What is the InChIKey of N-[2,2,2-trichloro-1-(6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide?
The InChIKey is HDOIQTGWOCZTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3N3O3/c12-11(13,14)10(17-6-15-4-3-8(17)18)16-9(19)7-2-1-5-20-7/h1-6,10H,(H,16,19).
What are the key properties of N-[2,2,2-trichloro-1-(6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide?
N-[2,2,2-trichloro-1-(6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide has a molecular weight of 336.56 g/mol, XLogP of 2.14, 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-(6-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 3090152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).