2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine

C12H12Br2IN3OS — CID 102844049

IUPAC2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCCNc1nc(-c2cc(Br)c(Br)s2)nc(COC)c1I
InChIInChI=1S/C12H12Br2IN3OS/c1-3-16-12-9(15)7(5-19-2)17-11(18-12)8-4-6(13)10(14)20-8/h4H,3,5H2,1-2H3,(H,16,17,18)
InChIKeyDWDQYMLVMCSZMQ-UHFFFAOYSA-N
MW533.03 g/mol
LogP4.91
Rot. Bonds5

About 2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine

2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 102844049) has the molecular formula C12H12Br2IN3OS and a molecular weight of 533.03 g/mol. Its IUPAC name is 2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID102844049
Molecular FormulaC12H12Br2IN3OS
Molecular Weight533.03 g/mol
Exact Mass530.81
IUPAC Name2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCCNc1nc(-c2cc(Br)c(Br)s2)nc(COC)c1I
InChIInChI=1S/C12H12Br2IN3OS/c1-3-16-12-9(15)7(5-19-2)17-11(18-12)8-4-6(13)10(14)20-8/h4H,3,5H2,1-2H3,(H,16,17,18)
InChIKeyDWDQYMLVMCSZMQ-UHFFFAOYSA-N
XLogP4.91
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.03
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine
CID 102844007
2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-methylpyrimidin-4-amine
CID 102843946
5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine
CID 102844042
2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-methylpyrimidin-4-amine
CID 102843910
2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
CID 102843967
2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66296435
5-bromo-2-(4,5-dibromothiophen-2-yl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine
CID 102844115
2-(4-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine
CID 66301815
2-(5-chloro-1,3-thiazol-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 107125369
N-ethyl-5-iodo-6-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine
CID 66295855
2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine
CID 115381221
2-(4,5-dibromothiophen-2-yl)-6-ethyl-N,5-dimethylpyrimidin-4-amine
CID 102843905

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (CID 102844049) is 2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is CCNc1nc(-c2cc(Br)c(Br)s2)nc(COC)c1I.
What is the InChIKey of 2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is DWDQYMLVMCSZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2IN3OS/c1-3-16-12-9(15)7(5-19-2)17-11(18-12)8-4-6(13)10(14)20-8/h4H,3,5H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 533.03 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 102844049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).