4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine

C21H20N6O4S — CID 23480145

IUPAC4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2ncnc(Nc3nc4ccccc4s3)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H20N6O4S/c1-30-15-8-7-13(11-16(15)31-2)9-10-22-19-18(27(28)29)20(24-12-23-19)26-21-25-14-5-3-4-6-17(14)32-21/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyKYTSLWBKSDONMI-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.41
Rot. Bonds9

About 4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine

4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23480145) has the molecular formula C21H20N6O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
PubChem CID23480145
Molecular FormulaC21H20N6O4S
Molecular Weight452.50 g/mol
Exact Mass452.13
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2ncnc(Nc3nc4ccccc4s3)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H20N6O4S/c1-30-15-8-7-13(11-16(15)31-2)9-10-22-19-18(27(28)29)20(24-12-23-19)26-21-25-14-5-3-4-6-17(14)32-21/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyKYTSLWBKSDONMI-UHFFFAOYSA-N
XLogP4.41
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-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

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480164
4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486728
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22528588
4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480122
4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480153
methyl 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23480177
4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526031
6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477994
4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480194
N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23480210
N-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-amine
CID 701177
4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22528526

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine (CID 23480145) is 4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine is COc1ccc(CCNc2ncnc(Nc3nc4ccccc4s3)c2[N+](=O)[O-])cc1OC.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is KYTSLWBKSDONMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S/c1-30-15-8-7-13(11-16(15)31-2)9-10-22-19-18(27(28)29)20(24-12-23-19)26-21-25-14-5-3-4-6-17(14)32-21/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 452.50 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23480145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).