2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine

C10H8ClN5O2S — CID 62305489

IUPAC2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(Sc2ncnc(Cl)c2[N+](=O)[O-])n1
InChIInChI=1S/C10H8ClN5O2S/c1-5-3-6(2)15-10(14-5)19-9-7(16(17)18)8(11)12-4-13-9/h3-4H,1-2H3
InChIKeyQDYYPMSVRAQLLU-UHFFFAOYSA-N
MW297.73 g/mol
LogP2.60
Rot. Bonds3

About 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine

2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine (PubChem CID 62305489) has the molecular formula C10H8ClN5O2S and a molecular weight of 297.73 g/mol. Its IUPAC name is 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine
PubChem CID62305489
Molecular FormulaC10H8ClN5O2S
Molecular Weight297.73 g/mol
Exact Mass297.01
IUPAC Name2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(Sc2ncnc(Cl)c2[N+](=O)[O-])n1
InChIInChI=1S/C10H8ClN5O2S/c1-5-3-6(2)15-10(14-5)19-9-7(16(17)18)8(11)12-4-13-9/h3-4H,1-2H3
InChIKeyQDYYPMSVRAQLLU-UHFFFAOYSA-N
XLogP2.60
TPSA94.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.73
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-chloro-6-(4-fluorophenyl)sulfanyl-5-nitropyrimidine
CID 62100722
4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine
CID 62102349
4-chloro-6-(2-fluorophenyl)sulfanyl-5-nitropyrimidine
CID 62100404
4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine
CID 55112784
methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate
CID 62102190
N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23478660
4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23479139
4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23477233
N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine
CID 80887637
6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 80883011
4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine
CID 22534265
[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine
CID 80923605

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine?
The IUPAC name of 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine (CID 62305489) is 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine?
The canonical SMILES for 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine is Cc1cc(C)nc(Sc2ncnc(Cl)c2[N+](=O)[O-])n1.
What is the InChIKey of 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine?
The InChIKey is QDYYPMSVRAQLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5O2S/c1-5-3-6(2)15-10(14-5)19-9-7(16(17)18)8(11)12-4-13-9/h3-4H,1-2H3.
What are the key properties of 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine?
2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine has a molecular weight of 297.73 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine is sourced from PubChem (CID 62305489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).