6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

C20H18N6O2S — CID 23479475

IUPAC6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(C)cc(Nc2ncnc(Nc3nc4ccc(C)cc4s3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H18N6O2S/c1-11-4-5-15-16(9-11)29-20(24-15)25-19-17(26(27)28)18(21-10-22-19)23-14-7-12(2)6-13(3)8-14/h4-10H,1-3H3,(H2,21,22,23,24,25)
InChIKeyYOWOLNMVMYEEBW-UHFFFAOYSA-N
MW406.47 g/mol
LogP5.41
Rot. Bonds5

About 6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23479475) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID23479475
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(C)cc(Nc2ncnc(Nc3nc4ccc(C)cc4s3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H18N6O2S/c1-11-4-5-15-16(9-11)29-20(24-15)25-19-17(26(27)28)18(21-10-22-19)23-14-7-12(2)6-13(3)8-14/h4-10H,1-3H3,(H2,21,22,23,24,25)
InChIKeyYOWOLNMVMYEEBW-UHFFFAOYSA-N
XLogP5.41
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525762
6-N-(2,4-dimethoxyphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494973
2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22534423
4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526070
N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine
CID 22534507
6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine
CID 23490699
4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22528579
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
methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533716
N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine
CID 108776007
N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 23477358

Frequently Asked Questions

What is the IUPAC name of 6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (CID 23479475) is 6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is Cc1cc(C)cc(Nc2ncnc(Nc3nc4ccc(C)cc4s3)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is YOWOLNMVMYEEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-11-4-5-15-16(9-11)29-20(24-15)25-19-17(26(27)28)18(21-10-22-19)23-14-7-12(2)6-13(3)8-14/h4-10H,1-3H3,(H2,21,22,23,24,25).
What are the key properties of 6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 406.47 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23479475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).