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

C11H11ClIN3S — CID 79426456

IUPAC2-(4-chlorothiophen-2-yl)-5-iodo-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(-c2cc(Cl)cs2)ncc1I
InChIInChI=1S/C11H11ClIN3S/c1-2-3-14-10-8(13)5-15-11(16-10)9-4-7(12)6-17-9/h4-6H,2-3H2,1H3,(H,14,15,16)
InChIKeyKQOGAJBOKYCLOK-UHFFFAOYSA-N
MW379.65 g/mol
LogP4.28
Rot. Bonds4

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

2-(4-chlorothiophen-2-yl)-5-iodo-N-propylpyrimidin-4-amine (PubChem CID 79426456) has the molecular formula C11H11ClIN3S and a molecular weight of 379.65 g/mol. Its IUPAC name is 2-(4-chlorothiophen-2-yl)-5-iodo-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-chlorothiophen-2-yl)-5-iodo-N-propylpyrimidin-4-amine
PubChem CID79426456
Molecular FormulaC11H11ClIN3S
Molecular Weight379.65 g/mol
Exact Mass378.94
IUPAC Name2-(4-chlorothiophen-2-yl)-5-iodo-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(-c2cc(Cl)cs2)ncc1I
InChIInChI=1S/C11H11ClIN3S/c1-2-3-14-10-8(13)5-15-11(16-10)9-4-7(12)6-17-9/h4-6H,2-3H2,1H3,(H,14,15,16)
InChIKeyKQOGAJBOKYCLOK-UHFFFAOYSA-N
XLogP4.28
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.65
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorothiophen-2-yl)-5-iodo-N-propylpyrimidin-4-amine?
The IUPAC name of 2-(4-chlorothiophen-2-yl)-5-iodo-N-propylpyrimidin-4-amine (CID 79426456) is 2-(4-chlorothiophen-2-yl)-5-iodo-N-propylpyrimidin-4-amine.
What is the SMILES notation for 2-(4-chlorothiophen-2-yl)-5-iodo-N-propylpyrimidin-4-amine?
The canonical SMILES for 2-(4-chlorothiophen-2-yl)-5-iodo-N-propylpyrimidin-4-amine is CCCNc1nc(-c2cc(Cl)cs2)ncc1I.
What is the InChIKey of 2-(4-chlorothiophen-2-yl)-5-iodo-N-propylpyrimidin-4-amine?
The InChIKey is KQOGAJBOKYCLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClIN3S/c1-2-3-14-10-8(13)5-15-11(16-10)9-4-7(12)6-17-9/h4-6H,2-3H2,1H3,(H,14,15,16).
What are the key properties of 2-(4-chlorothiophen-2-yl)-5-iodo-N-propylpyrimidin-4-amine?
2-(4-chlorothiophen-2-yl)-5-iodo-N-propylpyrimidin-4-amine has a molecular weight of 379.65 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorothiophen-2-yl)-5-iodo-N-propylpyrimidin-4-amine is sourced from PubChem (CID 79426456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).