N-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide

C13H13Cl3N4O2 — CID 56687818

IUPACN-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide
SMILESCC(=O)NC(Nn1c(C)nc2ccccc2c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H13Cl3N4O2/c1-7-17-10-6-4-3-5-9(10)11(22)20(7)19-12(13(14,15)16)18-8(2)21/h3-6,12,19H,1-2H3,(H,18,21)
InChIKeyKKYWTPBAROIZPX-UHFFFAOYSA-N
MW363.63 g/mol
LogP2.08
Rot. Bonds3

About N-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide

N-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide (PubChem CID 56687818) has the molecular formula C13H13Cl3N4O2 and a molecular weight of 363.63 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide
PubChem CID56687818
Molecular FormulaC13H13Cl3N4O2
Molecular Weight363.63 g/mol
Exact Mass362.01
IUPAC NameN-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide
SMILESCC(=O)NC(Nn1c(C)nc2ccccc2c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H13Cl3N4O2/c1-7-17-10-6-4-3-5-9(10)11(22)20(7)19-12(13(14,15)16)18-8(2)21/h3-6,12,19H,1-2H3,(H,18,21)
InChIKeyKKYWTPBAROIZPX-UHFFFAOYSA-N
XLogP2.08
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.63
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 807598
2-[(2-methyl-4-oxoquinazolin-3-yl)amino]benzoic acid
CID 849797
N-(2-methyl-4-oxoquinazolin-3-yl)methanesulfonamide
CID 1257433
2-amino-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 4778135
N-(2-methyl-4-oxoquinazolin-3-yl)hexanamide
CID 5090042
N-(2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide
CID 11290013
N-[2-[(1S)-1-hydroxy-2-methylpropyl]-4-oxoquinazolin-3-yl]acetamide
CID 10912745
4-(difluoromethoxy)-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 9105716
N-[2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetamide
CID 170732444
N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)acetamide
CID 15046298
N-(2,6-dimethyl-4-oxoquinazolin-3-yl)acetamide
CID 15915184
N-(2-methyl-4-oxoquinazolin-3-yl)-3-phenoxybenzamide
CID 2545082

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide (CID 56687818) is N-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide is CC(=O)NC(Nn1c(C)nc2ccccc2c1=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide?
The InChIKey is KKYWTPBAROIZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N4O2/c1-7-17-10-6-4-3-5-9(10)11(22)20(7)19-12(13(14,15)16)18-8(2)21/h3-6,12,19H,1-2H3,(H,18,21).
What are the key properties of N-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide?
N-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide has a molecular weight of 363.63 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(2-methyl-4-oxoquinazolin-3-yl)amino]ethyl]acetamide is sourced from PubChem (CID 56687818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).