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

C13H14BrClIN3S — CID 102844027

IUPAC2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
SMILESCCNc1nc(-c2cc(Br)c(Cl)s2)nc(C(C)C)c1I
InChIInChI=1S/C13H14BrClIN3S/c1-4-17-13-9(16)10(6(2)3)18-12(19-13)8-5-7(14)11(15)20-8/h5-6H,4H2,1-3H3,(H,17,18,19)
InChIKeyKLURCXGASVMBRZ-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.78
Rot. Bonds4

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

2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine (PubChem CID 102844027) 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-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
PubChem CID102844027
Molecular FormulaC13H14BrClIN3S
Molecular Weight486.60 g/mol
Exact Mass484.88
IUPAC Name2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
SMILESCCNc1nc(-c2cc(Br)c(Cl)s2)nc(C(C)C)c1I
InChIInChI=1S/C13H14BrClIN3S/c1-4-17-13-9(16)10(6(2)3)18-12(19-13)8-5-7(14)11(15)20-8/h5-6H,4H2,1-3H3,(H,17,18,19)
InChIKeyKLURCXGASVMBRZ-UHFFFAOYSA-N
XLogP5.78
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.78
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-propylpyrimidin-4-amine
CID 102843967
N-ethyl-2-(5-ethylthiophen-2-yl)-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 66297952
2-(4-bromo-5-chlorothiophen-2-yl)-N,5-diethyl-6-methylpyrimidin-4-amine
CID 102843763
2-(2,6-dimethyl-4-pyridinyl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 107504360
2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-methylpyrimidin-4-amine
CID 102843946
2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-propylpyrimidin-4-amine
CID 102844092
2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine
CID 102844007
5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66296414
2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 102844049
N-ethyl-5-iodo-2-(1-methylpyrazol-3-yl)-6-propan-2-ylpyrimidin-4-amine
CID 66300343
N-ethyl-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine
CID 66297954
2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine
CID 102844086

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine (CID 102844027) is 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine is CCNc1nc(-c2cc(Br)c(Cl)s2)nc(C(C)C)c1I.
What is the InChIKey of 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is KLURCXGASVMBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClIN3S/c1-4-17-13-9(16)10(6(2)3)18-12(19-13)8-5-7(14)11(15)20-8/h5-6H,4H2,1-3H3,(H,17,18,19).
What are the key properties of 2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine?
2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 486.60 g/mol, XLogP of 5.78, 4 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-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 102844027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).