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

C14H18N6OS — CID 56739310

IUPAC1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)CSc1ncn[nH]1)C2
InChIInChI=1S/C14H18N6OS/c1-9(2)3-12-15-4-10-5-20(6-11(10)18-12)13(21)7-22-14-16-8-17-19-14/h4,8-9H,3,5-7H2,1-2H3,(H,16,17,19)
InChIKeyBESJBJHGLTYREH-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.43
Rot. Bonds5

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

1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 56739310) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID56739310
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC Name1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)CSc1ncn[nH]1)C2
InChIInChI=1S/C14H18N6OS/c1-9(2)3-12-15-4-10-5-20(6-11(10)18-12)13(21)7-22-14-16-8-17-19-14/h4,8-9H,3,5-7H2,1-2H3,(H,16,17,19)
InChIKeyBESJBJHGLTYREH-UHFFFAOYSA-N
XLogP1.43
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
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-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 56739310) is 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is CC(C)Cc1ncc2c(n1)CN(C(=O)CSc1ncn[nH]1)C2.
What is the InChIKey of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is BESJBJHGLTYREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS/c1-9(2)3-12-15-4-10-5-20(6-11(10)18-12)13(21)7-22-14-16-8-17-19-14/h4,8-9H,3,5-7H2,1-2H3,(H,16,17,19).
What are the key properties of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 318.41 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 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-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 56739310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).