5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine

C17H22IN3 — CID 66299748

IUPAC5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(C(C)(C)c2ccccc2)nc(C(C)C)c1I
InChIInChI=1S/C17H22IN3/c1-11(2)14-13(18)15(19-5)21-16(20-14)17(3,4)12-9-7-6-8-10-12/h6-11H,1-5H3,(H,19,20,21)
InChIKeyXDDBYMGLWDYHMQ-UHFFFAOYSA-N
MW395.29 g/mol
LogP4.57
Rot. Bonds4

About 5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine

5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine (PubChem CID 66299748) has the molecular formula C17H22IN3 and a molecular weight of 395.29 g/mol. Its IUPAC name is 5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine
PubChem CID66299748
Molecular FormulaC17H22IN3
Molecular Weight395.29 g/mol
Exact Mass395.09
IUPAC Name5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(C(C)(C)c2ccccc2)nc(C(C)C)c1I
InChIInChI=1S/C17H22IN3/c1-11(2)14-13(18)15(19-5)21-16(20-14)17(3,4)12-9-7-6-8-10-12/h6-11H,1-5H3,(H,19,20,21)
InChIKeyXDDBYMGLWDYHMQ-UHFFFAOYSA-N
XLogP4.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine (CID 66299748) is 5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine is CNc1nc(C(C)(C)c2ccccc2)nc(C(C)C)c1I.
What is the InChIKey of 5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is XDDBYMGLWDYHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22IN3/c1-11(2)14-13(18)15(19-5)21-16(20-14)17(3,4)12-9-7-6-8-10-12/h6-11H,1-5H3,(H,19,20,21).
What are the key properties of 5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine?
5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 395.29 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-methyl-2-(2-phenylpropan-2-yl)-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 66299748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).