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

C17H20F3N5 — CID 56723422

IUPAC2-tert-butyl-6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESCc1nc(C(F)(F)F)nc(N2Cc3cnc(C(C)(C)C)nc3C2)c1C
InChIInChI=1S/C17H20F3N5/c1-9-10(2)22-15(17(18,19)20)24-13(9)25-7-11-6-21-14(16(3,4)5)23-12(11)8-25/h6H,7-8H2,1-5H3
InChIKeyMYZPWMLFVISGFV-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.72
Rot. Bonds1

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

2-tert-butyl-6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine (PubChem CID 56723422) has the molecular formula C17H20F3N5 and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-tert-butyl-6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
PubChem CID56723422
Molecular FormulaC17H20F3N5
Molecular Weight351.38 g/mol
Exact Mass351.17
IUPAC Name2-tert-butyl-6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESCc1nc(C(F)(F)F)nc(N2Cc3cnc(C(C)(C)C)nc3C2)c1C
InChIInChI=1S/C17H20F3N5/c1-9-10(2)22-15(17(18,19)20)24-13(9)25-7-11-6-21-14(16(3,4)5)23-12(11)8-25/h6H,7-8H2,1-5H3
InChIKeyMYZPWMLFVISGFV-UHFFFAOYSA-N
XLogP3.72
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.72
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-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-tert-butyl-6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine (CID 56723422) is 2-tert-butyl-6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-tert-butyl-6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-tert-butyl-6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine is Cc1nc(C(F)(F)F)nc(N2Cc3cnc(C(C)(C)C)nc3C2)c1C.
What is the InChIKey of 2-tert-butyl-6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The InChIKey is MYZPWMLFVISGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5/c1-9-10(2)22-15(17(18,19)20)24-13(9)25-7-11-6-21-14(16(3,4)5)23-12(11)8-25/h6H,7-8H2,1-5H3.
What are the key properties of 2-tert-butyl-6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
2-tert-butyl-6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine has a molecular weight of 351.38 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 56723422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).