2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine

C17H20F3N5 — CID 56711517

IUPAC2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESCC(C)(C)c1ncc2c(n1)CN(c1nccc(CCC(F)(F)F)n1)C2
InChIInChI=1S/C17H20F3N5/c1-16(2,3)14-22-8-11-9-25(10-13(11)24-14)15-21-7-5-12(23-15)4-6-17(18,19)20/h5,7-8H,4,6,9-10H2,1-3H3
InChIKeyHRNXIWYHWIQUFY-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.58
Rot. Bonds3

About 2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine

2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine (PubChem CID 56711517) has the molecular formula C17H20F3N5 and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
PubChem CID56711517
Molecular FormulaC17H20F3N5
Molecular Weight351.38 g/mol
Exact Mass351.17
IUPAC Name2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESCC(C)(C)c1ncc2c(n1)CN(c1nccc(CCC(F)(F)F)n1)C2
InChIInChI=1S/C17H20F3N5/c1-16(2,3)14-22-8-11-9-25(10-13(11)24-14)15-21-7-5-12(23-15)4-6-17(18,19)20/h5,7-8H,4,6,9-10H2,1-3H3
InChIKeyHRNXIWYHWIQUFY-UHFFFAOYSA-N
XLogP3.58
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine (CID 56711517) is 2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine is CC(C)(C)c1ncc2c(n1)CN(c1nccc(CCC(F)(F)F)n1)C2.
What is the InChIKey of 2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The InChIKey is HRNXIWYHWIQUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5/c1-16(2,3)14-22-8-11-9-25(10-13(11)24-14)15-21-7-5-12(23-15)4-6-17(18,19)20/h5,7-8H,4,6,9-10H2,1-3H3.
What are the key properties of 2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine has a molecular weight of 351.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 56711517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).