6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine

C19H16N6O3S — CID 22526972

IUPAC6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCOc1ccc2nc(Nc3ncnc(N(C)c4ccccc4)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C19H16N6O3S/c1-24(12-6-4-3-5-7-12)18-16(25(26)27)17(20-11-21-18)23-19-22-14-9-8-13(28-2)10-15(14)29-19/h3-11H,1-2H3,(H,20,21,22,23)
InChIKeyHLZMTLXRMWNABJ-UHFFFAOYSA-N
MW408.44 g/mol
LogP4.51
Rot. Bonds6

About 6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine

6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (PubChem CID 22526972) has the molecular formula C19H16N6O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is 6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
PubChem CID22526972
Molecular FormulaC19H16N6O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC Name6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCOc1ccc2nc(Nc3ncnc(N(C)c4ccccc4)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C19H16N6O3S/c1-24(12-6-4-3-5-7-12)18-16(25(26)27)17(20-11-21-18)23-19-22-14-9-8-13(28-2)10-15(14)29-19/h3-11H,1-2H3,(H,20,21,22,23)
InChIKeyHLZMTLXRMWNABJ-UHFFFAOYSA-N
XLogP4.51
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine 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

4-N-ethyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477797
6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22532048
N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 23477358
6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526954
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22529067
4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22535223
6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22535221
6-N-(2,4-dimethoxyphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494973
2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535175
methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533716
4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22526939
N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535170

Frequently Asked Questions

What is the IUPAC name of 6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (CID 22526972) is 6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is COc1ccc2nc(Nc3ncnc(N(C)c4ccccc4)c3[N+](=O)[O-])sc2c1.
What is the InChIKey of 6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The InChIKey is HLZMTLXRMWNABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S/c1-24(12-6-4-3-5-7-12)18-16(25(26)27)17(20-11-21-18)23-19-22-14-9-8-13(28-2)10-15(14)29-19/h3-11H,1-2H3,(H,20,21,22,23).
What are the key properties of 6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine has a molecular weight of 408.44 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 22526972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).