2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide

C17H12Cl3N3O3 — CID 1386332

IUPAC2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide
SMILESO=C(Nn1c(COc2ccccc2)nc2ccccc2c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C17H12Cl3N3O3/c18-17(19,20)16(25)22-23-14(10-26-11-6-2-1-3-7-11)21-13-9-5-4-8-12(13)15(23)24/h1-9H,10H2,(H,22,25)
InChIKeyXRIGPWYPAMUKOE-UHFFFAOYSA-N
MW412.66 g/mol
LogP3.42
Rot. Bonds4

About 2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide

2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide (PubChem CID 1386332) has the molecular formula C17H12Cl3N3O3 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide
PubChem CID1386332
Molecular FormulaC17H12Cl3N3O3
Molecular Weight412.66 g/mol
Exact Mass410.99
IUPAC Name2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide
SMILESO=C(Nn1c(COc2ccccc2)nc2ccccc2c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C17H12Cl3N3O3/c18-17(19,20)16(25)22-23-14(10-26-11-6-2-1-3-7-11)21-13-9-5-4-8-12(13)15(23)24/h1-9H,10H2,(H,22,25)
InChIKeyXRIGPWYPAMUKOE-UHFFFAOYSA-N
XLogP3.42
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.66
LogP ≤ 53.42
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

2-anilino-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide
CID 172639985
4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid
CID 12626569
2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide
CID 169489488
N-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide
CID 27042857
N-[2-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-phenoxyacetamide
CID 110712288
N-(2-ethyl-4-oxoquinazolin-3-yl)-2-phenylbutanamide
CID 12994903
methyl 2-[(2-ethyl-4-oxoquinazolin-3-yl)amino]-2-methylpropanoate
CID 23255841
N-(2-benzyl-4-oxoquinazolin-3-yl)-3,4-dimethoxybenzamide
CID 43816379
N-[2-[(2,4-dichlorophenoxy)methyl]-4-oxoquinazolin-3-yl]-2-(2-phenylhydrazinyl)acetamide
CID 71763537
(2-ethyl-4-oxoquinazolin-3-yl)thiourea
CID 12516860
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
CID 136877458
2-methyl-6-[[3-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenoxy]methyl]benzoic acid
CID 22241519

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide (CID 1386332) is 2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide is O=C(Nn1c(COc2ccccc2)nc2ccccc2c1=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide?
The InChIKey is XRIGPWYPAMUKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N3O3/c18-17(19,20)16(25)22-23-14(10-26-11-6-2-1-3-7-11)21-13-9-5-4-8-12(13)15(23)24/h1-9H,10H2,(H,22,25).
What are the key properties of 2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide?
2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide has a molecular weight of 412.66 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide is sourced from PubChem (CID 1386332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).