6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine

C15H24IN3S — CID 66305037

IUPAC6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine
SMILESCC(C)(C)c1nc(CSC2CCCCC2)nc(N)c1I
InChIInChI=1S/C15H24IN3S/c1-15(2,3)13-12(16)14(17)19-11(18-13)9-20-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3,(H2,17,18,19)
InChIKeyMNTNQWLWBJVRIF-UHFFFAOYSA-N
MW405.35 g/mol
LogP4.53
Rot. Bonds3

About 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine

6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine (PubChem CID 66305037) has the molecular formula C15H24IN3S and a molecular weight of 405.35 g/mol. Its IUPAC name is 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine
PubChem CID66305037
Molecular FormulaC15H24IN3S
Molecular Weight405.35 g/mol
Exact Mass405.07
IUPAC Name6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine
SMILESCC(C)(C)c1nc(CSC2CCCCC2)nc(N)c1I
InChIInChI=1S/C15H24IN3S/c1-15(2,3)13-12(16)14(17)19-11(18-13)9-20-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3,(H2,17,18,19)
InChIKeyMNTNQWLWBJVRIF-UHFFFAOYSA-N
XLogP4.53
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 54.53
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-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine (CID 66305037) is 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine is CC(C)(C)c1nc(CSC2CCCCC2)nc(N)c1I.
What is the InChIKey of 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine?
The InChIKey is MNTNQWLWBJVRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24IN3S/c1-15(2,3)13-12(16)14(17)19-11(18-13)9-20-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3,(H2,17,18,19).
What are the key properties of 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine?
6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine has a molecular weight of 405.35 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine is sourced from PubChem (CID 66305037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).