6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine

C14H17F8N5O — CID 123166527

IUPAC6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine
SMILESCC(Oc1nc(NCCC(F)(F)F)c(N)c(N2CCC(F)(F)C2)n1)C(F)(F)F
InChIInChI=1S/C14H17F8N5O/c1-7(14(20,21)22)28-11-25-9(24-4-2-13(17,18)19)8(23)10(26-11)27-5-3-12(15,16)6-27/h7H,2-6,23H2,1H3,(H,24,25,26)
InChIKeySWGRHTJEGWGMQG-UHFFFAOYSA-N
MW423.31 g/mol
LogP3.60
Rot. Bonds6

About 6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine

6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine (PubChem CID 123166527) has the molecular formula C14H17F8N5O and a molecular weight of 423.31 g/mol. Its IUPAC name is 6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine
PubChem CID123166527
Molecular FormulaC14H17F8N5O
Molecular Weight423.31 g/mol
Exact Mass423.13
IUPAC Name6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine
SMILESCC(Oc1nc(NCCC(F)(F)F)c(N)c(N2CCC(F)(F)C2)n1)C(F)(F)F
InChIInChI=1S/C14H17F8N5O/c1-7(14(20,21)22)28-11-25-9(24-4-2-13(17,18)19)8(23)10(26-11)27-5-3-12(15,16)6-27/h7H,2-6,23H2,1H3,(H,24,25,26)
InChIKeySWGRHTJEGWGMQG-UHFFFAOYSA-N
XLogP3.60
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine (CID 123166527) is 6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine is CC(Oc1nc(NCCC(F)(F)F)c(N)c(N2CCC(F)(F)C2)n1)C(F)(F)F.
What is the InChIKey of 6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine?
The InChIKey is SWGRHTJEGWGMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F8N5O/c1-7(14(20,21)22)28-11-25-9(24-4-2-13(17,18)19)8(23)10(26-11)27-5-3-12(15,16)6-27/h7H,2-6,23H2,1H3,(H,24,25,26).
What are the key properties of 6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine?
6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine has a molecular weight of 423.31 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 123166527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).