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

C20H21ClN8O — CID 67117194

IUPAC[2-(5-chloro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1nc(N2CC3CN(C(=O)c4ncccc4-n4nccn4)CC3C2)nc(C)c1Cl
InChIInChI=1S/C20H21ClN8O/c1-12-17(21)13(2)26-20(25-12)28-10-14-8-27(9-15(14)11-28)19(30)18-16(4-3-5-22-18)29-23-6-7-24-29/h3-7,14-15H,8-11H2,1-2H3
InChIKeyUCRHGCQWXWTTRF-UHFFFAOYSA-N
MW424.90 g/mol
LogP1.93
Rot. Bonds3

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

[2-(5-chloro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 67117194) has the molecular formula C20H21ClN8O and a molecular weight of 424.90 g/mol. Its IUPAC name is [2-(5-chloro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[2-(5-chloro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID67117194
Molecular FormulaC20H21ClN8O
Molecular Weight424.90 g/mol
Exact Mass424.15
IUPAC Name[2-(5-chloro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1nc(N2CC3CN(C(=O)c4ncccc4-n4nccn4)CC3C2)nc(C)c1Cl
InChIInChI=1S/C20H21ClN8O/c1-12-17(21)13(2)26-20(25-12)28-10-14-8-27(9-15(14)11-28)19(30)18-16(4-3-5-22-18)29-23-6-7-24-29/h3-7,14-15H,8-11H2,1-2H3
InChIKeyUCRHGCQWXWTTRF-UHFFFAOYSA-N
XLogP1.93
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [2-(5-chloro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone (CID 67117194) is [2-(5-chloro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [2-(5-chloro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [2-(5-chloro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone is Cc1nc(N2CC3CN(C(=O)c4ncccc4-n4nccn4)CC3C2)nc(C)c1Cl.
What is the InChIKey of [2-(5-chloro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is UCRHGCQWXWTTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8O/c1-12-17(21)13(2)26-20(25-12)28-10-14-8-27(9-15(14)11-28)19(30)18-16(4-3-5-22-18)29-23-6-7-24-29/h3-7,14-15H,8-11H2,1-2H3.
What are the key properties of [2-(5-chloro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
[2-(5-chloro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 424.90 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 67117194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).