N-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine

C12H20IN3S — CID 66300738

IUPACN-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine
SMILESCCNc1nc(CSCC)nc(C(C)C)c1I
InChIInChI=1S/C12H20IN3S/c1-5-14-12-10(13)11(8(3)4)15-9(16-12)7-17-6-2/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyHJHXYWYESSGKGF-UHFFFAOYSA-N
MW365.28 g/mol
LogP3.89
Rot. Bonds6

About N-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine

N-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine (PubChem CID 66300738) has the molecular formula C12H20IN3S and a molecular weight of 365.28 g/mol. Its IUPAC name is N-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine
PubChem CID66300738
Molecular FormulaC12H20IN3S
Molecular Weight365.28 g/mol
Exact Mass365.04
IUPAC NameN-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine
SMILESCCNc1nc(CSCC)nc(C(C)C)c1I
InChIInChI=1S/C12H20IN3S/c1-5-14-12-10(13)11(8(3)4)15-9(16-12)7-17-6-2/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyHJHXYWYESSGKGF-UHFFFAOYSA-N
XLogP3.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.89
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 N-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine (CID 66300738) is N-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine is CCNc1nc(CSCC)nc(C(C)C)c1I.
What is the InChIKey of N-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is HJHXYWYESSGKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3S/c1-5-14-12-10(13)11(8(3)4)15-9(16-12)7-17-6-2/h8H,5-7H2,1-4H3,(H,14,15,16).
What are the key properties of N-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine?
N-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 365.28 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 66300738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).