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

C21H27N5O2 — CID 67116962

IUPAC[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-propoxy-2-pyridinyl)methanone
SMILESCCCOc1cccnc1C(=O)N1CC2CN(c3nc(C)cc(C)n3)CC2C1
InChIInChI=1S/C21H27N5O2/c1-4-8-28-18-6-5-7-22-19(18)20(27)25-10-16-12-26(13-17(16)11-25)21-23-14(2)9-15(3)24-21/h5-7,9,16-17H,4,8,10-13H2,1-3H3
InChIKeyUGSRPYQZXOZSNE-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.49
Rot. Bonds5

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

[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-propoxy-2-pyridinyl)methanone (PubChem CID 67116962) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 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]-(3-propoxy-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]-(3-propoxy-2-pyridinyl)methanone
PubChem CID67116962
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-propoxy-2-pyridinyl)methanone
SMILESCCCOc1cccnc1C(=O)N1CC2CN(c3nc(C)cc(C)n3)CC2C1
InChIInChI=1S/C21H27N5O2/c1-4-8-28-18-6-5-7-22-19(18)20(27)25-10-16-12-26(13-17(16)11-25)21-23-14(2)9-15(3)24-21/h5-7,9,16-17H,4,8,10-13H2,1-3H3
InChIKeyUGSRPYQZXOZSNE-UHFFFAOYSA-N
XLogP2.49
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-propoxy-2-pyridinyl)methanone with MolForge

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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]-(3-propoxy-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]-(3-propoxy-2-pyridinyl)methanone (CID 67116962) is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-propoxy-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]-(3-propoxy-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]-(3-propoxy-2-pyridinyl)methanone is CCCOc1cccnc1C(=O)N1CC2CN(c3nc(C)cc(C)n3)CC2C1.
What is the InChIKey of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-propoxy-2-pyridinyl)methanone?
The InChIKey is UGSRPYQZXOZSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-4-8-28-18-6-5-7-22-19(18)20(27)25-10-16-12-26(13-17(16)11-25)21-23-14(2)9-15(3)24-21/h5-7,9,16-17H,4,8,10-13H2,1-3H3.
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]-(3-propoxy-2-pyridinyl)methanone?
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-propoxy-2-pyridinyl)methanone has a molecular weight of 381.48 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(3-propoxy-2-pyridinyl)methanone is sourced from PubChem (CID 67116962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).