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

C13H17N7O — CID 56741020

IUPAC1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(tetrazol-2-yl)ethanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)Cn1ncnn1)C2
InChIInChI=1S/C13H17N7O/c1-9(2)3-12-14-4-10-5-19(6-11(10)17-12)13(21)7-20-16-8-15-18-20/h4,8-9H,3,5-7H2,1-2H3
InChIKeyMRXFSPAEJSIOAP-UHFFFAOYSA-N
MW287.33 g/mol
LogP0.20
Rot. Bonds4

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

1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(tetrazol-2-yl)ethanone (PubChem CID 56741020) has the molecular formula C13H17N7O and a molecular weight of 287.33 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(tetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(tetrazol-2-yl)ethanone
PubChem CID56741020
Molecular FormulaC13H17N7O
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(tetrazol-2-yl)ethanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)Cn1ncnn1)C2
InChIInChI=1S/C13H17N7O/c1-9(2)3-12-14-4-10-5-19(6-11(10)17-12)13(21)7-20-16-8-15-18-20/h4,8-9H,3,5-7H2,1-2H3
InChIKeyMRXFSPAEJSIOAP-UHFFFAOYSA-N
XLogP0.20
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(tetrazol-2-yl)ethanone?
The IUPAC name of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(tetrazol-2-yl)ethanone (CID 56741020) is 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(tetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(tetrazol-2-yl)ethanone?
The canonical SMILES for 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(tetrazol-2-yl)ethanone is CC(C)Cc1ncc2c(n1)CN(C(=O)Cn1ncnn1)C2.
What is the InChIKey of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(tetrazol-2-yl)ethanone?
The InChIKey is MRXFSPAEJSIOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O/c1-9(2)3-12-14-4-10-5-19(6-11(10)17-12)13(21)7-20-16-8-15-18-20/h4,8-9H,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-(tetrazol-2-yl)ethanone?
1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(tetrazol-2-yl)ethanone has a molecular weight of 287.33 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-(tetrazol-2-yl)ethanone is sourced from PubChem (CID 56741020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).