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

C14H18N6O — CID 56739379

IUPAC1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)Cn1cncn1)C2
InChIInChI=1S/C14H18N6O/c1-10(2)3-13-16-4-11-5-19(6-12(11)18-13)14(21)7-20-9-15-8-17-20/h4,8-10H,3,5-7H2,1-2H3
InChIKeyMBQIWGCNDHVWSN-UHFFFAOYSA-N
MW286.34 g/mol
LogP0.81
Rot. Bonds4

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

1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 56739379) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID56739379
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)Cn1cncn1)C2
InChIInChI=1S/C14H18N6O/c1-10(2)3-13-16-4-11-5-19(6-12(11)18-13)14(21)7-20-9-15-8-17-20/h4,8-10H,3,5-7H2,1-2H3
InChIKeyMBQIWGCNDHVWSN-UHFFFAOYSA-N
XLogP0.81
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 56739379) is 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1,2,4-triazol-1-yl)ethanone is CC(C)Cc1ncc2c(n1)CN(C(=O)Cn1cncn1)C2.
What is the InChIKey of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is MBQIWGCNDHVWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c1-10(2)3-13-16-4-11-5-19(6-12(11)18-13)14(21)7-20-9-15-8-17-20/h4,8-10H,3,5-7H2,1-2H3.
What are the key properties of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 286.34 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 56739379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).