2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine

C13H19F2N5 — CID 129044824

IUPAC2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine
SMILES[H]/N=C/c1c(N)nc(C(C)(C)C)nc1N1CCC(F)(F)C1
InChIInChI=1S/C13H19F2N5/c1-12(2,3)11-18-9(17)8(6-16)10(19-11)20-5-4-13(14,15)7-20/h6,16H,4-5,7H2,1-3H3,(H2,17,18,19)/b16-6+
InChIKeyVGTMTWNXUHAJGN-OMCISZLKSA-N
MW283.33 g/mol
LogP2.20
Rot. Bonds2

About 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine

2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine (PubChem CID 129044824) has the molecular formula C13H19F2N5 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine
PubChem CID129044824
Molecular FormulaC13H19F2N5
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine
SMILES[H]/N=C/c1c(N)nc(C(C)(C)C)nc1N1CCC(F)(F)C1
InChIInChI=1S/C13H19F2N5/c1-12(2,3)11-18-9(17)8(6-16)10(19-11)20-5-4-13(14,15)7-20/h6,16H,4-5,7H2,1-3H3,(H2,17,18,19)/b16-6+
InChIKeyVGTMTWNXUHAJGN-OMCISZLKSA-N
XLogP2.20
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine (CID 129044824) is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine is [H]/N=C/c1c(N)nc(C(C)(C)C)nc1N1CCC(F)(F)C1.
What is the InChIKey of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine?
The InChIKey is VGTMTWNXUHAJGN-OMCISZLKSA-N. The full InChI is InChI=1S/C13H19F2N5/c1-12(2,3)11-18-9(17)8(6-16)10(19-11)20-5-4-13(14,15)7-20/h6,16H,4-5,7H2,1-3H3,(H2,17,18,19)/b16-6+.
What are the key properties of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine?
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine has a molecular weight of 283.33 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-amine is sourced from PubChem (CID 129044824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).