2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine

C15H11ClIN3S — CID 79422021

IUPAC2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine
SMILESCNc1nc(-c2cc(Cl)cs2)nc(-c2ccccc2)c1I
InChIInChI=1S/C15H11ClIN3S/c1-18-15-12(17)13(9-5-3-2-4-6-9)19-14(20-15)11-7-10(16)8-21-11/h2-8H,1H3,(H,18,19,20)
InChIKeyBPZOHKILUCGOAM-UHFFFAOYSA-N
MW427.70 g/mol
LogP5.17
Rot. Bonds3

About 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine

2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine (PubChem CID 79422021) has the molecular formula C15H11ClIN3S and a molecular weight of 427.70 g/mol. Its IUPAC name is 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine
PubChem CID79422021
Molecular FormulaC15H11ClIN3S
Molecular Weight427.70 g/mol
Exact Mass426.94
IUPAC Name2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine
SMILESCNc1nc(-c2cc(Cl)cs2)nc(-c2ccccc2)c1I
InChIInChI=1S/C15H11ClIN3S/c1-18-15-12(17)13(9-5-3-2-4-6-9)19-14(20-15)11-7-10(16)8-21-11/h2-8H,1H3,(H,18,19,20)
InChIKeyBPZOHKILUCGOAM-UHFFFAOYSA-N
XLogP5.17
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.70
LogP ≤ 55.17
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-methyl-6-phenylpyrimidin-4-amine?
The IUPAC name of 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine (CID 79422021) is 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine.
What is the SMILES notation for 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine?
The canonical SMILES for 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine is CNc1nc(-c2cc(Cl)cs2)nc(-c2ccccc2)c1I.
What is the InChIKey of 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine?
The InChIKey is BPZOHKILUCGOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClIN3S/c1-18-15-12(17)13(9-5-3-2-4-6-9)19-14(20-15)11-7-10(16)8-21-11/h2-8H,1H3,(H,18,19,20).
What are the key properties of 2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine?
2-(4-chlorothiophen-2-yl)-5-iodo-N-methyl-6-phenylpyrimidin-4-amine has a molecular weight of 427.70 g/mol, XLogP of 5.17, 3 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-methyl-6-phenylpyrimidin-4-amine is sourced from PubChem (CID 79422021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).