2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C16H22N6O — CID 56756936

IUPAC2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)C(C)Cn1cncn1)C2
InChIInChI=1S/C16H22N6O/c1-11(2)4-15-18-5-13-7-21(8-14(13)20-15)16(23)12(3)6-22-10-17-9-19-22/h5,9-12H,4,6-8H2,1-3H3
InChIKeyCUBSVTMIUGHLTK-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.45
Rot. Bonds5

About 2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 56756936) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID56756936
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)C(C)Cn1cncn1)C2
InChIInChI=1S/C16H22N6O/c1-11(2)4-15-18-5-13-7-21(8-14(13)20-15)16(23)12(3)6-22-10-17-9-19-22/h5,9-12H,4,6-8H2,1-3H3
InChIKeyCUBSVTMIUGHLTK-UHFFFAOYSA-N
XLogP1.45
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 56756936) is 2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is CC(C)Cc1ncc2c(n1)CN(C(=O)C(C)Cn1cncn1)C2.
What is the InChIKey of 2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is CUBSVTMIUGHLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-11(2)4-15-18-5-13-7-21(8-14(13)20-15)16(23)12(3)6-22-10-17-9-19-22/h5,9-12H,4,6-8H2,1-3H3.
What are the key properties of 2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 314.39 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 56756936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).