2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine

C26H23Cl2IN8O2S2 — CID 158641124

IUPAC2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine
SMILESCSc1ncc(I)c(N(C)NC(=O)c2ccccc2Cl)n1.CSc1ncc2c(n1)N(C)N=C(c1ccccc1Cl)O2
InChIInChI=1S/C13H12ClIN4OS.C13H11ClN4OS/c1-19(11-10(15)7-16-13(17-11)21-2)18-12(20)8-5-3-4-6-9(8)14;1-18-11-10(7-15-13(16-11)20-2)19-12(17-18)8-5-3-4-6-9(8)14/h3-7H,1-2H3,(H,18,20);3-7H,1-2H3
InChIKeyIAJZNKZXPGAFFD-UHFFFAOYSA-N
MW741.47 g/mol
LogP6.28
Rot. Bonds6

About 2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine

2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine (PubChem CID 158641124) has the molecular formula C26H23Cl2IN8O2S2 and a molecular weight of 741.47 g/mol. Its IUPAC name is 2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine.

Molecular Properties

Compound Name2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine
PubChem CID158641124
Molecular FormulaC26H23Cl2IN8O2S2
Molecular Weight741.47 g/mol
Exact Mass739.98
IUPAC Name2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine
SMILESCSc1ncc(I)c(N(C)NC(=O)c2ccccc2Cl)n1.CSc1ncc2c(n1)N(C)N=C(c1ccccc1Cl)O2
InChIInChI=1S/C13H12ClIN4OS.C13H11ClN4OS/c1-19(11-10(15)7-16-13(17-11)21-2)18-12(20)8-5-3-4-6-9(8)14;1-18-11-10(7-15-13(16-11)20-2)19-12(17-18)8-5-3-4-6-9(8)14/h3-7H,1-2H3,(H,18,20);3-7H,1-2H3
InChIKeyIAJZNKZXPGAFFD-UHFFFAOYSA-N
XLogP6.28
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.47
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine
CID 10019651
N'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide
CID 20828163
1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine
CID 142897456
5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 91290565
5-chloro-N-(9H-fluoren-9-yl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 3313146
5-chloro-N-[2-(cyclopropylcarbamoyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 43052974
ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171547149
N-(2-chlorophenyl)-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide
CID 20913823
5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide
CID 35572798
5-chloro-N'-[3-(dimethylamino)benzoyl]-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 43051815
5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 2983334
6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118164450

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine?
The IUPAC name of 2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine (CID 158641124) is 2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine.
What is the SMILES notation for 2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine?
The canonical SMILES for 2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine is CSc1ncc(I)c(N(C)NC(=O)c2ccccc2Cl)n1.CSc1ncc2c(n1)N(C)N=C(c1ccccc1Cl)O2.
What is the InChIKey of 2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine?
The InChIKey is IAJZNKZXPGAFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIN4OS.C13H11ClN4OS/c1-19(11-10(15)7-16-13(17-11)21-2)18-12(20)8-5-3-4-6-9(8)14;1-18-11-10(7-15-13(16-11)20-2)19-12(17-18)8-5-3-4-6-9(8)14/h3-7H,1-2H3,(H,18,20);3-7H,1-2H3.
What are the key properties of 2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine?
2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine has a molecular weight of 741.47 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine is sourced from PubChem (CID 158641124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).