[2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone

C22H26FN7O2 — CID 163426922

IUPAC[2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone
SMILES[H]/N=C/C=NNc1cc(OC)ccc1C(=O)N1CC2CN(c3nc(C)c(F)c(C)n3)CC2C1
InChIInChI=1S/C22H26FN7O2/c1-13-20(23)14(2)27-22(26-13)30-11-15-9-29(10-16(15)12-30)21(31)18-5-4-17(32-3)8-19(18)28-25-7-6-24/h4-8,15-16,24,28H,9-12H2,1-3H3/b24-6+,25-7?
InChIKeyANIGLPFDWAGZRW-RJOVFXNUSA-N
MW439.50 g/mol
LogP2.50
Rot. Bonds6

About [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone

[2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone (PubChem CID 163426922) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone.

Molecular Properties

Compound Name[2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone
PubChem CID163426922
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name[2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone
SMILES[H]/N=C/C=NNc1cc(OC)ccc1C(=O)N1CC2CN(c3nc(C)c(F)c(C)n3)CC2C1
InChIInChI=1S/C22H26FN7O2/c1-13-20(23)14(2)27-22(26-13)30-11-15-9-29(10-16(15)12-30)21(31)18-5-4-17(32-3)8-19(18)28-25-7-6-24/h4-8,15-16,24,28H,9-12H2,1-3H3/b24-6+,25-7?
InChIKeyANIGLPFDWAGZRW-RJOVFXNUSA-N
XLogP2.50
TPSA106.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone with MolForge

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Related Compounds

(2,4-dimethoxyphenyl)-[2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67116445
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(2H-triazol-4-yl)phenyl]methanone
CID 67116481
[2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone
CID 129179387
[5-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 178180977
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 52917242
(2,3-dimethoxyphenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67116213
(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid
CID 89369782
[(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 165124178
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52917537
6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one
CID 163836653
(2-amino-4-methoxyphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 115413472
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone
CID 120659181

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone?
The IUPAC name of [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone (CID 163426922) is [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone.
What is the SMILES notation for [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone?
The canonical SMILES for [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone is [H]/N=C/C=NNc1cc(OC)ccc1C(=O)N1CC2CN(c3nc(C)c(F)c(C)n3)CC2C1.
What is the InChIKey of [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone?
The InChIKey is ANIGLPFDWAGZRW-RJOVFXNUSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-13-20(23)14(2)27-22(26-13)30-11-15-9-29(10-16(15)12-30)21(31)18-5-4-17(32-3)8-19(18)28-25-7-6-24/h4-8,15-16,24,28H,9-12H2,1-3H3/b24-6+,25-7?.
What are the key properties of [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone?
[2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone has a molecular weight of 439.50 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone is sourced from PubChem (CID 163426922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).