2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine

C16H20IN3S — CID 66306839

IUPAC2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(CSCC)nc(-c2ccccc2)c1I
InChIInChI=1S/C16H20IN3S/c1-3-10-18-16-14(17)15(12-8-6-5-7-9-12)19-13(20-16)11-21-4-2/h5-9H,3-4,10-11H2,1-2H3,(H,18,19,20)
InChIKeyBKFIYVQVTWLCKR-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.82
Rot. Bonds7

About 2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine

2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine (PubChem CID 66306839) has the molecular formula C16H20IN3S and a molecular weight of 413.33 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine
PubChem CID66306839
Molecular FormulaC16H20IN3S
Molecular Weight413.33 g/mol
Exact Mass413.04
IUPAC Name2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(CSCC)nc(-c2ccccc2)c1I
InChIInChI=1S/C16H20IN3S/c1-3-10-18-16-14(17)15(12-8-6-5-7-9-12)19-13(20-16)11-21-4-2/h5-9H,3-4,10-11H2,1-2H3,(H,18,19,20)
InChIKeyBKFIYVQVTWLCKR-UHFFFAOYSA-N
XLogP4.82
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.82
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-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine?
The IUPAC name of 2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine (CID 66306839) is 2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine?
The canonical SMILES for 2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine is CCCNc1nc(CSCC)nc(-c2ccccc2)c1I.
What is the InChIKey of 2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine?
The InChIKey is BKFIYVQVTWLCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN3S/c1-3-10-18-16-14(17)15(12-8-6-5-7-9-12)19-13(20-16)11-21-4-2/h5-9H,3-4,10-11H2,1-2H3,(H,18,19,20).
What are the key properties of 2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine?
2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine has a molecular weight of 413.33 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 66306839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).