5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine

C14H16IN3S — CID 66294126

IUPAC5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine
SMILESCC(C)SCc1nc(N)c(I)c(-c2ccccc2)n1
InChIInChI=1S/C14H16IN3S/c1-9(2)19-8-11-17-13(12(15)14(16)18-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,16,17,18)
InChIKeyZVLPRJYLMSSYJJ-UHFFFAOYSA-N
MW385.27 g/mol
LogP3.97
Rot. Bonds4

About 5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine

5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine (PubChem CID 66294126) has the molecular formula C14H16IN3S and a molecular weight of 385.27 g/mol. Its IUPAC name is 5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine
PubChem CID66294126
Molecular FormulaC14H16IN3S
Molecular Weight385.27 g/mol
Exact Mass385.01
IUPAC Name5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine
SMILESCC(C)SCc1nc(N)c(I)c(-c2ccccc2)n1
InChIInChI=1S/C14H16IN3S/c1-9(2)19-8-11-17-13(12(15)14(16)18-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,16,17,18)
InChIKeyZVLPRJYLMSSYJJ-UHFFFAOYSA-N
XLogP3.97
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine (CID 66294126) is 5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine is CC(C)SCc1nc(N)c(I)c(-c2ccccc2)n1.
What is the InChIKey of 5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine?
The InChIKey is ZVLPRJYLMSSYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3S/c1-9(2)19-8-11-17-13(12(15)14(16)18-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,16,17,18).
What are the key properties of 5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine?
5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine has a molecular weight of 385.27 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 66294126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).