2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine

C12H18IN3S — CID 66301540

IUPAC2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine
SMILESCCC(C)SCc1nc(N)c(I)c(C2CC2)n1
InChIInChI=1S/C12H18IN3S/c1-3-7(2)17-6-9-15-11(8-4-5-8)10(13)12(14)16-9/h7-8H,3-6H2,1-2H3,(H2,14,15,16)
InChIKeyMONCHOIXHVQCLN-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.57
Rot. Bonds5

About 2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine

2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine (PubChem CID 66301540) has the molecular formula C12H18IN3S and a molecular weight of 363.27 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine
PubChem CID66301540
Molecular FormulaC12H18IN3S
Molecular Weight363.27 g/mol
Exact Mass363.03
IUPAC Name2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine
SMILESCCC(C)SCc1nc(N)c(I)c(C2CC2)n1
InChIInChI=1S/C12H18IN3S/c1-3-7(2)17-6-9-15-11(8-4-5-8)10(13)12(14)16-9/h7-8H,3-6H2,1-2H3,(H2,14,15,16)
InChIKeyMONCHOIXHVQCLN-UHFFFAOYSA-N
XLogP3.57
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-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 2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine (CID 66301540) is 2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine is CCC(C)SCc1nc(N)c(I)c(C2CC2)n1.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine?
The InChIKey is MONCHOIXHVQCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3S/c1-3-7(2)17-6-9-15-11(8-4-5-8)10(13)12(14)16-9/h7-8H,3-6H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine?
2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine has a molecular weight of 363.27 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine is sourced from PubChem (CID 66301540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).