2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine

C20H25F5N6 — CID 123734760

IUPAC2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine
SMILESCC(C)(C)Nc1nc(NCc2ccccc2C(F)(F)F)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C20H25F5N6/c1-18(2,3)30-17-28-15(14(26)16(29-17)31-9-8-19(21,22)11-31)27-10-12-6-4-5-7-13(12)20(23,24)25/h4-7H,8-11,26H2,1-3H3,(H2,27,28,29,30)
InChIKeyFTIVPPXZSZUAAM-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.75
Rot. Bonds5

About 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine

2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine (PubChem CID 123734760) has the molecular formula C20H25F5N6 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine
PubChem CID123734760
Molecular FormulaC20H25F5N6
Molecular Weight444.45 g/mol
Exact Mass444.21
IUPAC Name2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine
SMILESCC(C)(C)Nc1nc(NCc2ccccc2C(F)(F)F)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C20H25F5N6/c1-18(2,3)30-17-28-15(14(26)16(29-17)31-9-8-19(21,22)11-31)27-10-12-6-4-5-7-13(12)20(23,24)25/h4-7H,8-11,26H2,1-3H3,(H2,27,28,29,30)
InChIKeyFTIVPPXZSZUAAM-UHFFFAOYSA-N
XLogP4.75
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.75
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)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine?
The IUPAC name of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine (CID 123734760) is 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine.
What is the SMILES notation for 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine?
The canonical SMILES for 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine is CC(C)(C)Nc1nc(NCc2ccccc2C(F)(F)F)c(N)c(N2CCC(F)(F)C2)n1.
What is the InChIKey of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine?
The InChIKey is FTIVPPXZSZUAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F5N6/c1-18(2,3)30-17-28-15(14(26)16(29-17)31-9-8-19(21,22)11-31)27-10-12-6-4-5-7-13(12)20(23,24)25/h4-7H,8-11,26H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine?
2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine has a molecular weight of 444.45 g/mol, XLogP of 4.75, 5 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)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine is sourced from PubChem (CID 123734760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).