2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine

C13H14BrClIN3S — CID 102843967

IUPAC2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
SMILESCCCc1nc(-c2cc(Br)c(Cl)s2)nc(NCC)c1I
InChIInChI=1S/C13H14BrClIN3S/c1-3-5-8-10(16)13(17-4-2)19-12(18-8)9-6-7(14)11(15)20-9/h6H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyMVWAPMRMEMLCHU-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.61
Rot. Bonds5

About 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine

2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine (PubChem CID 102843967) has the molecular formula C13H14BrClIN3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
PubChem CID102843967
Molecular FormulaC13H14BrClIN3S
Molecular Weight486.60 g/mol
Exact Mass484.88
IUPAC Name2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
SMILESCCCc1nc(-c2cc(Br)c(Cl)s2)nc(NCC)c1I
InChIInChI=1S/C13H14BrClIN3S/c1-3-5-8-10(16)13(17-4-2)19-12(18-8)9-6-7(14)11(15)20-9/h6H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyMVWAPMRMEMLCHU-UHFFFAOYSA-N
XLogP5.61
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 102844027
2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine
CID 102844007
2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-propylpyrimidin-4-amine
CID 102844092
2-(4-bromo-5-chlorothiophen-2-yl)-N,5-diethyl-6-methylpyrimidin-4-amine
CID 102843763
2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 102844049
2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-methylpyrimidin-4-amine
CID 102843946
2-(2-bromophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
CID 66304800
2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
CID 81441077
2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine
CID 102844086
5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-6-ethylpyrimidin-4-amine
CID 102843991
N-ethyl-5-iodo-6-propyl-2-thiophen-3-ylpyrimidin-4-amine
CID 66306988
2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-methylpyrimidin-4-amine
CID 102843910

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine?
The IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine (CID 102843967) is 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine.
What is the SMILES notation for 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine?
The canonical SMILES for 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine is CCCc1nc(-c2cc(Br)c(Cl)s2)nc(NCC)c1I.
What is the InChIKey of 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine?
The InChIKey is MVWAPMRMEMLCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClIN3S/c1-3-5-8-10(16)13(17-4-2)19-12(18-8)9-6-7(14)11(15)20-9/h6H,3-5H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine?
2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine has a molecular weight of 486.60 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine is sourced from PubChem (CID 102843967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).