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

C17H13N7O2S — CID 22528579

IUPAC4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3nc4ccccc4s3)c2[N+](=O)[O-])nc1
InChIInChI=1S/C17H13N7O2S/c1-10-6-7-13(18-8-10)22-15-14(24(25)26)16(20-9-19-15)23-17-21-11-4-2-3-5-12(11)27-17/h2-9H,1H3,(H2,18,19,20,21,22,23)
InChIKeyIKXWUERIGRFTJT-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.19
Rot. Bonds5

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

4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22528579) has the molecular formula C17H13N7O2S and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22528579
Molecular FormulaC17H13N7O2S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3nc4ccccc4s3)c2[N+](=O)[O-])nc1
InChIInChI=1S/C17H13N7O2S/c1-10-6-7-13(18-8-10)22-15-14(24(25)26)16(20-9-19-15)23-17-21-11-4-2-3-5-12(11)27-17/h2-9H,1H3,(H2,18,19,20,21,22,23)
InChIKeyIKXWUERIGRFTJT-UHFFFAOYSA-N
XLogP4.19
TPSA118.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.19
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-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22528526
4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486728
6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23479475
6-hydrazinyl-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 22534751
N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22528538
4-N-(1,3-benzothiazol-2-yl)-6-N-(2-chloro-3-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22528610
4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484201
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22528588
2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22534423
4-N-cyclopentyl-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22538262
6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477994
4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525762

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (CID 22528579) is 4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is Cc1ccc(Nc2ncnc(Nc3nc4ccccc4s3)c2[N+](=O)[O-])nc1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is IKXWUERIGRFTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O2S/c1-10-6-7-13(18-8-10)22-15-14(24(25)26)16(20-9-19-15)23-17-21-11-4-2-3-5-12(11)27-17/h2-9H,1H3,(H2,18,19,20,21,22,23).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 379.41 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22528579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).