6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine

C14H14IN3S — CID 66311425

IUPAC6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine
SMILESCSc1ccc(-c2nc(N)c(I)c(C3CC3)n2)cc1
InChIInChI=1S/C14H14IN3S/c1-19-10-6-4-9(5-7-10)14-17-12(8-2-3-8)11(15)13(16)18-14/h4-8H,2-3H2,1H3,(H2,16,17,18)
InChIKeyUPHDWCXNCUDWHW-UHFFFAOYSA-N
MW383.26 g/mol
LogP3.93
Rot. Bonds3

About 6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine

6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine (PubChem CID 66311425) has the molecular formula C14H14IN3S and a molecular weight of 383.26 g/mol. Its IUPAC name is 6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine
PubChem CID66311425
Molecular FormulaC14H14IN3S
Molecular Weight383.26 g/mol
Exact Mass383.00
IUPAC Name6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine
SMILESCSc1ccc(-c2nc(N)c(I)c(C3CC3)n2)cc1
InChIInChI=1S/C14H14IN3S/c1-19-10-6-4-9(5-7-10)14-17-12(8-2-3-8)11(15)13(16)18-14/h4-8H,2-3H2,1H3,(H2,16,17,18)
InChIKeyUPHDWCXNCUDWHW-UHFFFAOYSA-N
XLogP3.93
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 53.93
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 6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine?
The IUPAC name of 6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine (CID 66311425) is 6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine is CSc1ccc(-c2nc(N)c(I)c(C3CC3)n2)cc1.
What is the InChIKey of 6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine?
The InChIKey is UPHDWCXNCUDWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3S/c1-19-10-6-4-9(5-7-10)14-17-12(8-2-3-8)11(15)13(16)18-14/h4-8H,2-3H2,1H3,(H2,16,17,18).
What are the key properties of 6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine?
6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine has a molecular weight of 383.26 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-iodo-2-(4-methylsulfanylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 66311425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).