1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide

C22H21ClN6O2S — CID 56836219

IUPAC1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide
SMILESCc1nc2ccc(Nc3nc(=O)c(C(=O)NN(C)C)cn3Cc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C22H21ClN6O2S/c1-13-24-18-9-8-16(10-19(18)32-13)25-22-26-20(30)17(21(31)27-28(2)3)12-29(22)11-14-4-6-15(23)7-5-14/h4-10,12H,11H2,1-3H3,(H,27,31)(H,25,26,30)
InChIKeyFYBAFVXPBQQWHD-UHFFFAOYSA-N
MW468.97 g/mol
LogP3.81
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide

1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide (PubChem CID 56836219) has the molecular formula C22H21ClN6O2S and a molecular weight of 468.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide
PubChem CID56836219
Molecular FormulaC22H21ClN6O2S
Molecular Weight468.97 g/mol
Exact Mass468.11
IUPAC Name1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide
SMILESCc1nc2ccc(Nc3nc(=O)c(C(=O)NN(C)C)cn3Cc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C22H21ClN6O2S/c1-13-24-18-9-8-16(10-19(18)32-13)25-22-26-20(30)17(21(31)27-28(2)3)12-29(22)11-14-4-6-15(23)7-5-14/h4-10,12H,11H2,1-3H3,(H,27,31)(H,25,26,30)
InChIKeyFYBAFVXPBQQWHD-UHFFFAOYSA-N
XLogP3.81
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide (CID 56836219) is 1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide is Cc1nc2ccc(Nc3nc(=O)c(C(=O)NN(C)C)cn3Cc3ccc(Cl)cc3)cc2s1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide?
The InChIKey is FYBAFVXPBQQWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2S/c1-13-24-18-9-8-16(10-19(18)32-13)25-22-26-20(30)17(21(31)27-28(2)3)12-29(22)11-14-4-6-15(23)7-5-14/h4-10,12H,11H2,1-3H3,(H,27,31)(H,25,26,30).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide?
1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide has a molecular weight of 468.97 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N',N'-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carbohydrazide is sourced from PubChem (CID 56836219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).