methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate

C20H13Cl2N3O3 — CID 15079782

IUPACmethyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate
SMILESCOC(=O)c1cc(=O)nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C20H13Cl2N3O3/c1-28-20(27)16-9-18(26)24-17-10-23-19(12-4-2-3-5-14(12)22)13-8-11(21)6-7-15(13)25(16)17/h2-9H,10H2,1H3
InChIKeyIUFJJGDKYKVOTQ-UHFFFAOYSA-N
MW414.25 g/mol
LogP3.68
Rot. Bonds2

About methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate

methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate (PubChem CID 15079782) has the molecular formula C20H13Cl2N3O3 and a molecular weight of 414.25 g/mol. Its IUPAC name is methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate
PubChem CID15079782
Molecular FormulaC20H13Cl2N3O3
Molecular Weight414.25 g/mol
Exact Mass413.03
IUPAC Namemethyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate
SMILESCOC(=O)c1cc(=O)nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C20H13Cl2N3O3/c1-28-20(27)16-9-18(26)24-17-10-23-19(12-4-2-3-5-14(12)22)13-8-11(21)6-7-15(13)25(16)17/h2-9H,10H2,1H3
InChIKeyIUFJJGDKYKVOTQ-UHFFFAOYSA-N
XLogP3.68
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate
CID 15079786
methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate
CID 3070988
acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 70359440
1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
CID 14357896
tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane
CID 91747113
8-chloro-1-[[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyldisulfanyl]methyl]-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 15573094
8-chloro-6-(2-chlorophenyl)-1-propyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 12802002
8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde
CID 88841771
2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 3712160
[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate
CID 70449511
ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate
CID 57010055
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 68965147

Frequently Asked Questions

What is the IUPAC name of methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate?
The IUPAC name of methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate (CID 15079782) is methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate.
What is the SMILES notation for methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate?
The canonical SMILES for methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate is COC(=O)c1cc(=O)nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate?
The InChIKey is IUFJJGDKYKVOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O3/c1-28-20(27)16-9-18(26)24-17-10-23-19(12-4-2-3-5-14(12)22)13-8-11(21)6-7-15(13)25(16)17/h2-9H,10H2,1H3.
What are the key properties of methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate?
methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate has a molecular weight of 414.25 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate is sourced from PubChem (CID 15079782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).