[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone

C14H17N7O — CID 126933874

IUPAC[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCc1cncnc1N1CC2CN(C(=O)c3ncn[nH]3)CC2C1
InChIInChI=1S/C14H17N7O/c1-9-2-15-7-17-13(9)20-3-10-5-21(6-11(10)4-20)14(22)12-16-8-18-19-12/h2,7-8,10-11H,3-6H2,1H3,(H,16,18,19)
InChIKeyXDJFBPTXVGGHEI-UHFFFAOYSA-N
MW299.34 g/mol
LogP0.11
Rot. Bonds2

About [2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone

[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 126933874) has the molecular formula C14H17N7O and a molecular weight of 299.34 g/mol. Its IUPAC name is [2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID126933874
Molecular FormulaC14H17N7O
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCc1cncnc1N1CC2CN(C(=O)c3ncn[nH]3)CC2C1
InChIInChI=1S/C14H17N7O/c1-9-2-15-7-17-13(9)20-3-10-5-21(6-11(10)4-20)14(22)12-16-8-18-19-12/h2,7-8,10-11H,3-6H2,1H3,(H,16,18,19)
InChIKeyXDJFBPTXVGGHEI-UHFFFAOYSA-N
XLogP0.11
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 126933874) is [2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone is Cc1cncnc1N1CC2CN(C(=O)c3ncn[nH]3)CC2C1.
What is the InChIKey of [2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is XDJFBPTXVGGHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O/c1-9-2-15-7-17-13(9)20-3-10-5-21(6-11(10)4-20)14(22)12-16-8-18-19-12/h2,7-8,10-11H,3-6H2,1H3,(H,16,18,19).
What are the key properties of [2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 299.34 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 126933874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).