methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate

C15H10Cl2N4O4 — CID 137298097

IUPACmethyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(Cn3ncc(Cl)c(Cl)c3=O)nc2c1
InChIInChI=1S/C15H10Cl2N4O4/c1-25-15(24)7-2-3-8-10(4-7)19-11(20-13(8)22)6-21-14(23)12(17)9(16)5-18-21/h2-5H,6H2,1H3,(H,19,20,22)
InChIKeyNXYNBUUYADWRDK-UHFFFAOYSA-N
MW381.18 g/mol
LogP1.62
Rot. Bonds3

About methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 137298097) has the molecular formula C15H10Cl2N4O4 and a molecular weight of 381.18 g/mol. Its IUPAC name is methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID137298097
Molecular FormulaC15H10Cl2N4O4
Molecular Weight381.18 g/mol
Exact Mass380.01
IUPAC Namemethyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(Cn3ncc(Cl)c(Cl)c3=O)nc2c1
InChIInChI=1S/C15H10Cl2N4O4/c1-25-15(24)7-2-3-8-10(4-7)19-11(20-13(8)22)6-21-14(23)12(17)9(16)5-18-21/h2-5H,6H2,1H3,(H,19,20,22)
InChIKeyNXYNBUUYADWRDK-UHFFFAOYSA-N
XLogP1.62
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate
CID 135887550
methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135836476
methyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135814848
methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135976918
methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135873485
methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135883944
methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549207
methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309525
methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135938882
methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
CID 135657698
methyl 2-[(3-methylfuran-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135687200
methyl 2-[(2,3-dimethylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549131

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 137298097) is methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(Cn3ncc(Cl)c(Cl)c3=O)nc2c1.
What is the InChIKey of methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is NXYNBUUYADWRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N4O4/c1-25-15(24)7-2-3-8-10(4-7)19-11(20-13(8)22)6-21-14(23)12(17)9(16)5-18-21/h2-5H,6H2,1H3,(H,19,20,22).
What are the key properties of methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 381.18 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 137298097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).