methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate

C18H14ClN3O3 — CID 136522236

IUPACmethyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(C(Cl)=Cc3ncccc3C)nc2c1
InChIInChI=1S/C18H14ClN3O3/c1-10-4-3-7-20-14(10)9-13(19)16-21-15-8-11(18(24)25-2)5-6-12(15)17(23)22-16/h3-9H,1-2H3,(H,21,22,23)
InChIKeyHZCUOHGVXUAJGX-UHFFFAOYSA-N
MW355.78 g/mol
LogP3.15
Rot. Bonds3

About methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 136522236) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID136522236
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Namemethyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(C(Cl)=Cc3ncccc3C)nc2c1
InChIInChI=1S/C18H14ClN3O3/c1-10-4-3-7-20-14(10)9-13(19)16-21-15-8-11(18(24)25-2)5-6-12(15)17(23)22-16/h3-9H,1-2H3,(H,21,22,23)
InChIKeyHZCUOHGVXUAJGX-UHFFFAOYSA-N
XLogP3.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135736499
methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309548
methyl 2-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135991489
methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135789402
methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136877425
methyl 4-[(Z)-2-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate
CID 135811902
2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135789434
2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135789452
2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135745942
2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 154747117
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135847734
methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
CID 135657698

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 136522236) is methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(C(Cl)=Cc3ncccc3C)nc2c1.
What is the InChIKey of methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is HZCUOHGVXUAJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c1-10-4-3-7-20-14(10)9-13(19)16-21-15-8-11(18(24)25-2)5-6-12(15)17(23)22-16/h3-9H,1-2H3,(H,21,22,23).
What are the key properties of methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 355.78 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 136522236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).