4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine

C19H23N7O2S — CID 22526070

IUPAC4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
SMILESCc1ccc2nc(Nc3ncnc(NCCN4CCCCC4)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C19H23N7O2S/c1-13-5-6-14-15(11-13)29-19(23-14)24-18-16(26(27)28)17(21-12-22-18)20-7-10-25-8-3-2-4-9-25/h5-6,11-12H,2-4,7-10H2,1H3,(H2,20,21,22,23,24)
InChIKeyVFWILPJPHLBXCA-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.94
Rot. Bonds7

About 4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine

4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine (PubChem CID 22526070) has the molecular formula C19H23N7O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is 4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
PubChem CID22526070
Molecular FormulaC19H23N7O2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
SMILESCc1ccc2nc(Nc3ncnc(NCCN4CCCCC4)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C19H23N7O2S/c1-13-5-6-14-15(11-13)29-19(23-14)24-18-16(26(27)28)17(21-12-22-18)20-7-10-25-8-3-2-4-9-25/h5-6,11-12H,2-4,7-10H2,1H3,(H2,20,21,22,23,24)
InChIKeyVFWILPJPHLBXCA-UHFFFAOYSA-N
XLogP3.94
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
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 4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-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-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526078
4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526031
4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526069
6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23479475
6-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-amine
CID 79142258
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide
CID 22526100
4-N-methyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 22534484
4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525762
6-N-butyl-5-nitro-4-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 23486711
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22530538
5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486506

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine (CID 22526070) is 4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine is Cc1ccc2nc(Nc3ncnc(NCCN4CCCCC4)c3[N+](=O)[O-])sc2c1.
What is the InChIKey of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
The InChIKey is VFWILPJPHLBXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S/c1-13-5-6-14-15(11-13)29-19(23-14)24-18-16(26(27)28)17(21-12-22-18)20-7-10-25-8-3-2-4-9-25/h5-6,11-12H,2-4,7-10H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine has a molecular weight of 413.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22526070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).