6-tert-butyl-5-iodo-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine

C16H20IN3O — CID 66305233

IUPAC6-tert-butyl-5-iodo-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine
SMILESCNc1nc(COc2ccccc2)nc(C(C)(C)C)c1I
InChIInChI=1S/C16H20IN3O/c1-16(2,3)14-13(17)15(18-4)20-12(19-14)10-21-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,18,19,20)
InChIKeyYTTDYODLBIWOSB-UHFFFAOYSA-N
MW397.26 g/mol
LogP4.00
Rot. Bonds4

About 6-tert-butyl-5-iodo-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine

6-tert-butyl-5-iodo-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine (PubChem CID 66305233) has the molecular formula C16H20IN3O and a molecular weight of 397.26 g/mol. Its IUPAC name is 6-tert-butyl-5-iodo-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-5-iodo-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine
PubChem CID66305233
Molecular FormulaC16H20IN3O
Molecular Weight397.26 g/mol
Exact Mass397.07
IUPAC Name6-tert-butyl-5-iodo-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine
SMILESCNc1nc(COc2ccccc2)nc(C(C)(C)C)c1I
InChIInChI=1S/C16H20IN3O/c1-16(2,3)14-13(17)15(18-4)20-12(19-14)10-21-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,18,19,20)
InChIKeyYTTDYODLBIWOSB-UHFFFAOYSA-N
XLogP4.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.00
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-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-5-iodo-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine (CID 66305233) is 6-tert-butyl-5-iodo-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-5-iodo-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-5-iodo-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine is CNc1nc(COc2ccccc2)nc(C(C)(C)C)c1I.
What is the InChIKey of 6-tert-butyl-5-iodo-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine?
The InChIKey is YTTDYODLBIWOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN3O/c1-16(2,3)14-13(17)15(18-4)20-12(19-14)10-21-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,18,19,20).
What are the key properties of 6-tert-butyl-5-iodo-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine?
6-tert-butyl-5-iodo-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine has a molecular weight of 397.26 g/mol, XLogP of 4.00, 4 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-N-methyl-2-(phenoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 66305233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).