6-tert-butyl-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine

C12H19IN4 — CID 66307032

IUPAC6-tert-butyl-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCC(C)(C)c1nc(N2CCCC2)nc(N)c1I
InChIInChI=1S/C12H19IN4/c1-12(2,3)9-8(13)10(14)16-11(15-9)17-6-4-5-7-17/h4-7H2,1-3H3,(H2,14,15,16)
InChIKeyDKDFZZXHKDUTRB-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.56
Rot. Bonds1

About 6-tert-butyl-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine

6-tert-butyl-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 66307032) has the molecular formula C12H19IN4 and a molecular weight of 346.22 g/mol. Its IUPAC name is 6-tert-butyl-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID66307032
Molecular FormulaC12H19IN4
Molecular Weight346.22 g/mol
Exact Mass346.07
IUPAC Name6-tert-butyl-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCC(C)(C)c1nc(N2CCCC2)nc(N)c1I
InChIInChI=1S/C12H19IN4/c1-12(2,3)9-8(13)10(14)16-11(15-9)17-6-4-5-7-17/h4-7H2,1-3H3,(H2,14,15,16)
InChIKeyDKDFZZXHKDUTRB-UHFFFAOYSA-N
XLogP2.56
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.56
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-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine (CID 66307032) is 6-tert-butyl-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine is CC(C)(C)c1nc(N2CCCC2)nc(N)c1I.
What is the InChIKey of 6-tert-butyl-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is DKDFZZXHKDUTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN4/c1-12(2,3)9-8(13)10(14)16-11(15-9)17-6-4-5-7-17/h4-7H2,1-3H3,(H2,14,15,16).
What are the key properties of 6-tert-butyl-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine?
6-tert-butyl-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 346.22 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-iodo-2-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 66307032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).