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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Related Compounds

CID 129044714
CID 129044714
CID 129044724
CID 129044724
CID 129044737
CID 129044737
CID 129044782
CID 129044782
CID 132207894
CID 132207894
CID 137179000
CID 137179000
CID 144695862
CID 144695862
CID 159083911
CID 159083911
CID 172248365
CID 172248365
CID 174159394
CID 174159394
CID 174159396
CID 174159396
CID 177317893
CID 177317893

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).