4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine

C6H5ClIN3O2S — CID 89446971

IUPAC4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine
SMILESCSc1nc(Cl)c([N+](=O)[O-])c(CI)n1
InChIInChI=1S/C6H5ClIN3O2S/c1-14-6-9-3(2-8)4(11(12)13)5(7)10-6/h2H2,1H3
InChIKeyNQCMWTKCVWPYJK-UHFFFAOYSA-N
MW345.55 g/mol
LogP2.70
Rot. Bonds3

About 4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine

4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine (PubChem CID 89446971) has the molecular formula C6H5ClIN3O2S and a molecular weight of 345.55 g/mol. Its IUPAC name is 4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine.

Molecular Properties

Compound Name4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine
PubChem CID89446971
Molecular FormulaC6H5ClIN3O2S
Molecular Weight345.55 g/mol
Exact Mass344.88
IUPAC Name4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine
SMILESCSc1nc(Cl)c([N+](=O)[O-])c(CI)n1
InChIInChI=1S/C6H5ClIN3O2S/c1-14-6-9-3(2-8)4(11(12)13)5(7)10-6/h2H2,1H3
InChIKeyNQCMWTKCVWPYJK-UHFFFAOYSA-N
XLogP2.70
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.55
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine
CID 142846387
4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine
CID 90395890
3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile
CID 22102986
4-chloro-6-(fluoromethyl)-5-methyl-2-methylsulfanylpyrimidine
CID 91248195
3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide
CID 18917041
2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662
4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine
CID 162134450
2-chloro-6-ethyl-5-nitropyrimidin-4-amine
CID 131272646
2-chloro-6-ethylsulfanyl-4-methyl-3-nitropyridine
CID 168966942
6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine
CID 21400900
4,6-dichloro-5-methoxy-2-methylsulfanylpyrimidine
CID 15003627
2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine
CID 169441065

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine?
The IUPAC name of 4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine (CID 89446971) is 4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine.
What is the SMILES notation for 4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine?
The canonical SMILES for 4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine is CSc1nc(Cl)c([N+](=O)[O-])c(CI)n1.
What is the InChIKey of 4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine?
The InChIKey is NQCMWTKCVWPYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClIN3O2S/c1-14-6-9-3(2-8)4(11(12)13)5(7)10-6/h2H2,1H3.
What are the key properties of 4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine?
4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine has a molecular weight of 345.55 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine is sourced from PubChem (CID 89446971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).