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

C16H20IN3S — CID 66297954

IUPACN-ethyl-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine
SMILESCCNc1nc(-c2ccc(SC)cc2)nc(C(C)C)c1I
InChIInChI=1S/C16H20IN3S/c1-5-18-16-13(17)14(10(2)3)19-15(20-16)11-6-8-12(21-4)9-7-11/h6-10H,5H2,1-4H3,(H,18,19,20)
InChIKeyGZDKCNIFXAYFGA-UHFFFAOYSA-N
MW413.33 g/mol
LogP5.03
Rot. Bonds5

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

N-ethyl-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine (PubChem CID 66297954) has the molecular formula C16H20IN3S and a molecular weight of 413.33 g/mol. Its IUPAC name is N-ethyl-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine
PubChem CID66297954
Molecular FormulaC16H20IN3S
Molecular Weight413.33 g/mol
Exact Mass413.04
IUPAC NameN-ethyl-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine
SMILESCCNc1nc(-c2ccc(SC)cc2)nc(C(C)C)c1I
InChIInChI=1S/C16H20IN3S/c1-5-18-16-13(17)14(10(2)3)19-15(20-16)11-6-8-12(21-4)9-7-11/h6-10H,5H2,1-4H3,(H,18,19,20)
InChIKeyGZDKCNIFXAYFGA-UHFFFAOYSA-N
XLogP5.03
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.33
LogP ≤ 55.03
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-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-ethyl-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine (CID 66297954) is N-ethyl-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-ethyl-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine is CCNc1nc(-c2ccc(SC)cc2)nc(C(C)C)c1I.
What is the InChIKey of N-ethyl-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is GZDKCNIFXAYFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN3S/c1-5-18-16-13(17)14(10(2)3)19-15(20-16)11-6-8-12(21-4)9-7-11/h6-10H,5H2,1-4H3,(H,18,19,20).
What are the key properties of N-ethyl-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine?
N-ethyl-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 413.33 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 66297954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).