6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine

C13H9ClN6O2S — CID 22531660

IUPAC6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1Nc1nccs1
InChIInChI=1S/C13H9ClN6O2S/c14-8-2-1-3-9(6-8)18-11-10(20(21)22)12(17-7-16-11)19-13-15-4-5-23-13/h1-7H,(H2,15,16,17,18,19)
InChIKeyBPYHOBNQODQZEC-UHFFFAOYSA-N
MW348.78 g/mol
LogP3.98
Rot. Bonds5

About 6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine

6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine (PubChem CID 22531660) has the molecular formula C13H9ClN6O2S and a molecular weight of 348.78 g/mol. Its IUPAC name is 6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
PubChem CID22531660
Molecular FormulaC13H9ClN6O2S
Molecular Weight348.78 g/mol
Exact Mass348.02
IUPAC Name6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1Nc1nccs1
InChIInChI=1S/C13H9ClN6O2S/c14-8-2-1-3-9(6-8)18-11-10(20(21)22)12(17-7-16-11)19-13-15-4-5-23-13/h1-7H,(H2,15,16,17,18,19)
InChIKeyBPYHOBNQODQZEC-UHFFFAOYSA-N
XLogP3.98
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 53.98
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-(3,5-dichlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23483559
4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482003
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
6-N-(3-chlorophenyl)-4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532574
6-(2-tert-butylhydrazinyl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532548
N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22531681
6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531668
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902
4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487347
6-N-(3-chlorophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532572
6-N-naphthalen-1-yl-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22527520
6-N-(2,4-dimethylphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23495422

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine (CID 22531660) is 6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1Nc1nccs1.
What is the InChIKey of 6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The InChIKey is BPYHOBNQODQZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6O2S/c14-8-2-1-3-9(6-8)18-11-10(20(21)22)12(17-7-16-11)19-13-15-4-5-23-13/h1-7H,(H2,15,16,17,18,19).
What are the key properties of 6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine has a molecular weight of 348.78 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22531660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).