methyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate

C18H15Cl2N3O4 — CID 139773525

IUPACmethyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate
SMILES[H]/N=C(\OC)c1ccccc1OCCn1c(=O)[nH]c(=O)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C18H15Cl2N3O4/c1-26-16(21)11-4-2-3-5-14(11)27-7-6-23-13-9-10(19)8-12(20)15(13)17(24)22-18(23)25/h2-5,8-9,21H,6-7H2,1H3,(H,22,24,25)/b21-16-
InChIKeyDDPDZWBPKVKSIY-PGMHBOJBSA-N
MW408.24 g/mol
LogP3.05
Rot. Bonds5

About methyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate

methyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate (PubChem CID 139773525) has the molecular formula C18H15Cl2N3O4 and a molecular weight of 408.24 g/mol. Its IUPAC name is methyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate.

Molecular Properties

Compound Namemethyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate
PubChem CID139773525
Molecular FormulaC18H15Cl2N3O4
Molecular Weight408.24 g/mol
Exact Mass407.04
IUPAC Namemethyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate
SMILES[H]/N=C(\OC)c1ccccc1OCCn1c(=O)[nH]c(=O)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C18H15Cl2N3O4/c1-26-16(21)11-4-2-3-5-14(11)27-7-6-23-13-9-10(19)8-12(20)15(13)17(24)22-18(23)25/h2-5,8-9,21H,6-7H2,1H3,(H,22,24,25)/b21-16-
InChIKeyDDPDZWBPKVKSIY-PGMHBOJBSA-N
XLogP3.05
TPSA97.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetamide
CID 139805061
5,7-dichloro-1-(4-piperidin-1-ylbutyl)quinazoline-2,4-dione
CID 139773469
1-butyl-3-[2-(2,4-dichlorophenoxy)ethyl]benzimidazol-2-imine;hydrobromide
CID 2915886
2-[3-[2-(2-chlorophenoxy)ethyl]-2-iminobenzimidazol-1-yl]ethanol;hydrochloride
CID 2931281
3-[2-(2,4-dichlorophenoxy)ethyl]-1,3-benzothiazol-2-one
CID 18823322
1-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 4573481
7-chloro-5-methoxy-1-(2-methyl-3-pyridinyl)quinazoline-2,4-dione
CID 170271302
1-butyl-3-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-imine;hydrobromide
CID 2913926
1-[2-(2-acetylphenoxy)ethyl]pyrimidine-2,4-dione
CID 62023562
N'-[4-(2,4-dichlorophenoxy)butanoyl]-2-(2-methoxyethoxy)benzohydrazide
CID 17355597
1-[2-(2-chlorophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272709
2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid
CID 58552079

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate?
The IUPAC name of methyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate (CID 139773525) is methyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate.
What is the SMILES notation for methyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate?
The canonical SMILES for methyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate is [H]/N=C(\OC)c1ccccc1OCCn1c(=O)[nH]c(=O)c2c(Cl)cc(Cl)cc21.
What is the InChIKey of methyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate?
The InChIKey is DDPDZWBPKVKSIY-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H15Cl2N3O4/c1-26-16(21)11-4-2-3-5-14(11)27-7-6-23-13-9-10(19)8-12(20)15(13)17(24)22-18(23)25/h2-5,8-9,21H,6-7H2,1H3,(H,22,24,25)/b21-16-.
What are the key properties of methyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate?
methyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate has a molecular weight of 408.24 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)ethoxy]benzenecarboximidate is sourced from PubChem (CID 139773525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).