2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine

C12H20F2N6 — CID 123378867

IUPAC2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine
SMILESCC(C)(C)Nc1nc(N)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C12H20F2N6/c1-11(2,3)19-10-17-8(16)7(15)9(18-10)20-5-4-12(13,14)6-20/h4-6,15H2,1-3H3,(H3,16,17,18,19)
InChIKeyQROHJVYRLFTSJI-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.70
Rot. Bonds2

About 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine

2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine (PubChem CID 123378867) has the molecular formula C12H20F2N6 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine
PubChem CID123378867
Molecular FormulaC12H20F2N6
Molecular Weight286.33 g/mol
Exact Mass286.17
IUPAC Name2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine
SMILESCC(C)(C)Nc1nc(N)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C12H20F2N6/c1-11(2,3)19-10-17-8(16)7(15)9(18-10)20-5-4-12(13,14)6-20/h4-6,15H2,1-3H3,(H3,16,17,18,19)
InChIKeyQROHJVYRLFTSJI-UHFFFAOYSA-N
XLogP1.70
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine?
The IUPAC name of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine (CID 123378867) is 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine.
What is the SMILES notation for 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine?
The canonical SMILES for 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine is CC(C)(C)Nc1nc(N)c(N)c(N2CCC(F)(F)C2)n1.
What is the InChIKey of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine?
The InChIKey is QROHJVYRLFTSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N6/c1-11(2,3)19-10-17-8(16)7(15)9(18-10)20-5-4-12(13,14)6-20/h4-6,15H2,1-3H3,(H3,16,17,18,19).
What are the key properties of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine?
2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine has a molecular weight of 286.33 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4,5-triamine is sourced from PubChem (CID 123378867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).