2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine

C12H10BrClIN3S — CID 102844086

IUPAC2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2cc(Br)c(Cl)s2)nc(C2CC2)c1I
InChIInChI=1S/C12H10BrClIN3S/c1-16-12-8(15)9(5-2-3-5)17-11(18-12)7-4-6(13)10(14)19-7/h4-5H,2-3H2,1H3,(H,16,17,18)
InChIKeyQWTHBWQNASJFJW-UHFFFAOYSA-N
MW470.56 g/mol
LogP5.14
Rot. Bonds3

About 2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine

2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine (PubChem CID 102844086) has the molecular formula C12H10BrClIN3S and a molecular weight of 470.56 g/mol. Its IUPAC name is 2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine
PubChem CID102844086
Molecular FormulaC12H10BrClIN3S
Molecular Weight470.56 g/mol
Exact Mass468.85
IUPAC Name2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2cc(Br)c(Cl)s2)nc(C2CC2)c1I
InChIInChI=1S/C12H10BrClIN3S/c1-16-12-8(15)9(5-2-3-5)17-11(18-12)7-4-6(13)10(14)19-7/h4-5H,2-3H2,1H3,(H,16,17,18)
InChIKeyQWTHBWQNASJFJW-UHFFFAOYSA-N
XLogP5.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 55.14
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)-6-cyclopropyl-5-iodo-N-propylpyrimidin-4-amine
CID 102844092
2-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 102844127
2-(3-bromophenyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine
CID 66302370
2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
CID 102843967
6-cyclopropyl-5-iodo-N-methyl-2-(4-methylphenyl)pyrimidin-4-amine
CID 66302773
6-cyclopropyl-5-iodo-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-amine
CID 113472434
2-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 102844027
5-bromo-2-(5-chloro-1,3-thiazol-2-yl)-6-cyclopropyl-N-methylpyrimidin-4-amine
CID 107125379
6-cyclopropyl-2-(furan-3-yl)-5-iodo-N-methylpyrimidin-4-amine
CID 66302167
6-cyclopropyl-2-(1,5-dimethylpyrazol-4-yl)-5-iodo-N-methylpyrimidin-4-amine
CID 79584414
5-bromo-2-(3-bromothiophen-2-yl)-6-cyclopropyl-N-methylpyrimidin-4-amine
CID 115381230
5-bromo-2-(4-bromo-5-methylthiophen-2-yl)-6-cyclopropyl-N-propylpyrimidin-4-amine
CID 102844082

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine?
The IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine (CID 102844086) is 2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine is CNc1nc(-c2cc(Br)c(Cl)s2)nc(C2CC2)c1I.
What is the InChIKey of 2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine?
The InChIKey is QWTHBWQNASJFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClIN3S/c1-16-12-8(15)9(5-2-3-5)17-11(18-12)7-4-6(13)10(14)19-7/h4-5H,2-3H2,1H3,(H,16,17,18).
What are the key properties of 2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine?
2-(4-bromo-5-chlorothiophen-2-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine has a molecular weight of 470.56 g/mol, XLogP of 5.14, 3 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)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 102844086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).