methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate

C7H6ClN3O4S — CID 62102190

IUPACmethyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H6ClN3O4S/c1-15-4(12)2-16-7-5(11(13)14)6(8)9-3-10-7/h3H,2H2,1H3
InChIKeyABKSDQZDVHOHHZ-UHFFFAOYSA-N
MW263.66 g/mol
LogP1.30
Rot. Bonds4

About methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate

methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate (PubChem CID 62102190) has the molecular formula C7H6ClN3O4S and a molecular weight of 263.66 g/mol. Its IUPAC name is methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate
PubChem CID62102190
Molecular FormulaC7H6ClN3O4S
Molecular Weight263.66 g/mol
Exact Mass262.98
IUPAC Namemethyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H6ClN3O4S/c1-15-4(12)2-16-7-5(11(13)14)6(8)9-3-10-7/h3H,2H2,1H3
InChIKeyABKSDQZDVHOHHZ-UHFFFAOYSA-N
XLogP1.30
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.66
LogP ≤ 51.30
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

methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate
CID 114284007
4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine
CID 55112784
methyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate
CID 132587371
methyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate
CID 43808375
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine
CID 62305489
methyl 2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetate
CID 2808870
methyl 2-(6-chloro-4,5-dimethylpyridazin-3-yl)sulfanylacetate
CID 63272670
2-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N-propylacetamide
CID 114235264
methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate
CID 170501485
methyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate
CID 101459635
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate (CID 62102190) is methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate?
The InChIKey is ABKSDQZDVHOHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O4S/c1-15-4(12)2-16-7-5(11(13)14)6(8)9-3-10-7/h3H,2H2,1H3.
What are the key properties of methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate?
methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate has a molecular weight of 263.66 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 62102190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).