[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone

C21H24N8O2 — CID 70981814

IUPAC[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCOc1cnc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c(-n2nccn2)c1
InChIInChI=1S/C21H24N8O2/c1-13-6-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-18(29-23-4-5-24-29)7-17(31-3)8-22-19/h4-8,15-16H,9-12H2,1-3H3
InChIKeyBWVCXZBIDAPGHN-UHFFFAOYSA-N
MW420.48 g/mol
LogP1.29
Rot. Bonds4

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

[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 70981814) has the molecular formula C21H24N8O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID70981814
Molecular FormulaC21H24N8O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCOc1cnc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c(-n2nccn2)c1
InChIInChI=1S/C21H24N8O2/c1-13-6-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-18(29-23-4-5-24-29)7-17(31-3)8-22-19/h4-8,15-16H,9-12H2,1-3H3
InChIKeyBWVCXZBIDAPGHN-UHFFFAOYSA-N
XLogP1.29
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 70981814) is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone is COc1cnc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c(-n2nccn2)c1.
What is the InChIKey of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is BWVCXZBIDAPGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2/c1-13-6-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-18(29-23-4-5-24-29)7-17(31-3)8-22-19/h4-8,15-16H,9-12H2,1-3H3.
What are the key properties of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone?
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 420.48 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 70981814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).