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

C23H30ClN5O — CID 69262519

IUPAC[2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCc1cc(NCCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)ccc1Cl
InChIInChI=1S/C23H30ClN5O/c1-15-9-20(5-6-21(15)24)25-7-4-8-28-10-18-12-29(13-19(18)11-28)23(30)22-16(2)26-14-27-17(22)3/h5-6,9,14,18-19,25H,4,7-8,10-13H2,1-3H3
InChIKeyGMXSZLOXPOGPLB-UHFFFAOYSA-N
MW427.98 g/mol
LogP3.56
Rot. Bonds6

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

[2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 69262519) has the molecular formula C23H30ClN5O and a molecular weight of 427.98 g/mol. Its IUPAC name is [2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
PubChem CID69262519
Molecular FormulaC23H30ClN5O
Molecular Weight427.98 g/mol
Exact Mass427.21
IUPAC Name[2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCc1cc(NCCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)ccc1Cl
InChIInChI=1S/C23H30ClN5O/c1-15-9-20(5-6-21(15)24)25-7-4-8-28-10-18-12-29(13-19(18)11-28)23(30)22-16(2)26-14-27-17(22)3/h5-6,9,14,18-19,25H,4,7-8,10-13H2,1-3H3
InChIKeyGMXSZLOXPOGPLB-UHFFFAOYSA-N
XLogP3.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 69262519) is [2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is Cc1cc(NCCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)ccc1Cl.
What is the InChIKey of [2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The InChIKey is GMXSZLOXPOGPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O/c1-15-9-20(5-6-21(15)24)25-7-4-8-28-10-18-12-29(13-19(18)11-28)23(30)22-16(2)26-14-27-17(22)3/h5-6,9,14,18-19,25H,4,7-8,10-13H2,1-3H3.
What are the key properties of [2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
[2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 427.98 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 69262519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).