(4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate

C6H3Cl2N3O3S — CID 122590239

IUPAC(4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1nc(Cl)c(C#N)c(Cl)n1
InChIInChI=1S/C6H3Cl2N3O3S/c1-15(12,13)14-6-10-4(7)3(2-9)5(8)11-6/h1H3
InChIKeySVDSYJRVIQXWBJ-UHFFFAOYSA-N
MW268.08 g/mol
LogP0.99
Rot. Bonds2

About (4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate

(4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate (PubChem CID 122590239) has the molecular formula C6H3Cl2N3O3S and a molecular weight of 268.08 g/mol. Its IUPAC name is (4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate.

Molecular Properties

Compound Name(4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate
PubChem CID122590239
Molecular FormulaC6H3Cl2N3O3S
Molecular Weight268.08 g/mol
Exact Mass266.93
IUPAC Name(4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1nc(Cl)c(C#N)c(Cl)n1
InChIInChI=1S/C6H3Cl2N3O3S/c1-15(12,13)14-6-10-4(7)3(2-9)5(8)11-6/h1H3
InChIKeySVDSYJRVIQXWBJ-UHFFFAOYSA-N
XLogP0.99
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,4,6-trichloropyridine-3,5-dicarbonitrile
CID 15206362
4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile
CID 137030345
4,6-dichloro-2-cyclopropylpyrimidine-5-carbonitrile
CID 122200579
4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile
CID 58061202
2,6-dichloro-4-(2-methylpropylsulfanyl)pyridine-3,5-dicarbonitrile
CID 154181869
(6-chloro-5-cyano-2-pyridinyl) ethanesulfonate
CID 174986490
3-chloro-5-methyl-1H-pyrazole-4-carbonitrile
CID 69012503
methyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate
CID 58685812
2-chloro-3-cyano-6-(difluoromethyl)pyridine-4-sulfonamide
CID 119017925
2,5-dichloro-4-methyl-6-propan-2-yloxypyridine-3-carbonitrile
CID 86241914
CID 162469559
CID 162469559
methyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate
CID 84613491

Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate?
The IUPAC name of (4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate (CID 122590239) is (4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate.
What is the SMILES notation for (4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate?
The canonical SMILES for (4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate is CS(=O)(=O)Oc1nc(Cl)c(C#N)c(Cl)n1.
What is the InChIKey of (4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate?
The InChIKey is SVDSYJRVIQXWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2N3O3S/c1-15(12,13)14-6-10-4(7)3(2-9)5(8)11-6/h1H3.
What are the key properties of (4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate?
(4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate has a molecular weight of 268.08 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate is sourced from PubChem (CID 122590239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).