2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine

C12H12Br2IN3S — CID 102844007

IUPAC2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine
SMILESCCNc1nc(-c2cc(Br)c(Br)s2)nc(CC)c1I
InChIInChI=1S/C12H12Br2IN3S/c1-3-7-9(15)12(16-4-2)18-11(17-7)8-5-6(13)10(14)19-8/h5H,3-4H2,1-2H3,(H,16,17,18)
InChIKeyVCJHKSCTQVRZKS-UHFFFAOYSA-N
MW517.03 g/mol
LogP5.33
Rot. Bonds4

About 2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine

2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine (PubChem CID 102844007) has the molecular formula C12H12Br2IN3S and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine
PubChem CID102844007
Molecular FormulaC12H12Br2IN3S
Molecular Weight517.03 g/mol
Exact Mass514.82
IUPAC Name2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine
SMILESCCNc1nc(-c2cc(Br)c(Br)s2)nc(CC)c1I
InChIInChI=1S/C12H12Br2IN3S/c1-3-7-9(15)12(16-4-2)18-11(17-7)8-5-6(13)10(14)19-8/h5H,3-4H2,1-2H3,(H,16,17,18)
InChIKeyVCJHKSCTQVRZKS-UHFFFAOYSA-N
XLogP5.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 55.33
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-(4,5-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-(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-(4,5-dibromofuran-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine
CID 66296963
5-bromo-2-(4,5-dibromothiophen-2-yl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine
CID 102844115
2-(4,5-dibromothiophen-2-yl)-6-ethyl-N,5-dimethylpyrimidin-4-amine
CID 102843905
5-bromo-2-(4,5-dibromothiophen-2-yl)-6-ethylpyrimidin-4-amine
CID 102843992
2-(4,5-dibromothiophen-2-yl)-N-ethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106472685
2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 102844027
N,6-diethyl-5-iodo-2-phenylpyrimidin-4-amine
CID 66300272
5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine
CID 102844042

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine?
The IUPAC name of 2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine (CID 102844007) is 2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine.
What is the SMILES notation for 2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine?
The canonical SMILES for 2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine is CCNc1nc(-c2cc(Br)c(Br)s2)nc(CC)c1I.
What is the InChIKey of 2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine?
The InChIKey is VCJHKSCTQVRZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2IN3S/c1-3-7-9(15)12(16-4-2)18-11(17-7)8-5-6(13)10(14)19-8/h5H,3-4H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine?
2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine has a molecular weight of 517.03 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine is sourced from PubChem (CID 102844007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).