methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate

C10H8ClIN4O2S — CID 178056988

IUPACmethyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(N)ncc2Cl)cn1SI
InChIInChI=1S/C10H8ClIN4O2S/c1-18-9(17)7-2-5(4-16(7)19-12)8-6(11)3-14-10(13)15-8/h2-4H,1H3,(H2,13,14,15)
InChIKeyQPNDEXZGASFOSU-UHFFFAOYSA-N
MW410.62 g/mol
LogP2.81
Rot. Bonds3

About methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate

methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate (PubChem CID 178056988) has the molecular formula C10H8ClIN4O2S and a molecular weight of 410.62 g/mol. Its IUPAC name is methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate
PubChem CID178056988
Molecular FormulaC10H8ClIN4O2S
Molecular Weight410.62 g/mol
Exact Mass409.91
IUPAC Namemethyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(N)ncc2Cl)cn1SI
InChIInChI=1S/C10H8ClIN4O2S/c1-18-9(17)7-2-5(4-16(7)19-12)8-6(11)3-14-10(13)15-8/h2-4H,1H3,(H2,13,14,15)
InChIKeyQPNDEXZGASFOSU-UHFFFAOYSA-N
XLogP2.81
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.62
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate
CID 178056985
CID 169205887
CID 169205887
methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate
CID 135139408
methyl 2-amino-4-phenylpyrimidine-5-carboxylate
CID 15398885
methyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate
CID 69427782
methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate
CID 178057022
[4-(2-amino-5-chloropyrimidin-4-yl)pyrazol-1-yl]-piperidin-1-ylmethanone
CID 171660558
methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate
CID 143141620
methyl 2-amino-4-bromopyrimidine-5-carboxylate
CID 131422856
methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate
CID 67223256
methyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate
CID 59113908
methyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate
CID 134610049

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate (CID 178056988) is methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate is COC(=O)c1cc(-c2nc(N)ncc2Cl)cn1SI.
What is the InChIKey of methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate?
The InChIKey is QPNDEXZGASFOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClIN4O2S/c1-18-9(17)7-2-5(4-16(7)19-12)8-6(11)3-14-10(13)15-8/h2-4H,1H3,(H2,13,14,15).
What are the key properties of methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate?
methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate has a molecular weight of 410.62 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate is sourced from PubChem (CID 178056988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).