methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate

C10H6Cl2IN3O2S — CID 178056985

IUPACmethyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(Cl)ncc2Cl)cn1SI
InChIInChI=1S/C10H6Cl2IN3O2S/c1-18-9(17)7-2-5(4-16(7)19-13)8-6(11)3-14-10(12)15-8/h2-4H,1H3
InChIKeyVTAVEVLIRZUXQU-UHFFFAOYSA-N
MW430.05 g/mol
LogP3.88
Rot. Bonds3

About methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate

methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate (PubChem CID 178056985) has the molecular formula C10H6Cl2IN3O2S and a molecular weight of 430.05 g/mol. Its IUPAC name is methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate
PubChem CID178056985
Molecular FormulaC10H6Cl2IN3O2S
Molecular Weight430.05 g/mol
Exact Mass428.86
IUPAC Namemethyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(Cl)ncc2Cl)cn1SI
InChIInChI=1S/C10H6Cl2IN3O2S/c1-18-9(17)7-2-5(4-16(7)19-13)8-6(11)3-14-10(12)15-8/h2-4H,1H3
InChIKeyVTAVEVLIRZUXQU-UHFFFAOYSA-N
XLogP3.88
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.05
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate
CID 178056988
CID 169205887
CID 169205887
methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate
CID 135139408
methyl 2-chloro-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 118997943
methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate
CID 143141620
methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate
CID 89398355
methyl 2-chloro-4-methoxypyrimidine-5-carboxylate
CID 71741355
methyl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 118607795
2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine
CID 171627180
methyl 2-chloro-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 129231413
propan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate
CID 164855283
5-(2,5-dichloropyrimidin-4-yl)-3-ethenyl-N,N-dimethylpyridin-2-amine
CID 129259679

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate (CID 178056985) is methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate is COC(=O)c1cc(-c2nc(Cl)ncc2Cl)cn1SI.
What is the InChIKey of methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate?
The InChIKey is VTAVEVLIRZUXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2IN3O2S/c1-18-9(17)7-2-5(4-16(7)19-13)8-6(11)3-14-10(12)15-8/h2-4H,1H3.
What are the key properties of methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate?
methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate has a molecular weight of 430.05 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate is sourced from PubChem (CID 178056985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).