[(3aR,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone

C18H28N6O — CID 50965495

IUPAC[(3aR,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(C)nc(N2CCN(C(=O)[C@@]34CNC[C@@H]3CN(C)C4)CC2)n1
InChIInChI=1S/C18H28N6O/c1-13-8-14(2)21-17(20-13)24-6-4-23(5-7-24)16(25)18-11-19-9-15(18)10-22(3)12-18/h8,15,19H,4-7,9-12H2,1-3H3/t15-,18-/m1/s1
InChIKeyQDKGKIJHNNYWEB-CRAIPNDOSA-N
MW344.46 g/mol
LogP-0.11
Rot. Bonds2

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

[(3aR,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 50965495) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is [(3aR,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID50965495
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name[(3aR,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(C)nc(N2CCN(C(=O)[C@@]34CNC[C@@H]3CN(C)C4)CC2)n1
InChIInChI=1S/C18H28N6O/c1-13-8-14(2)21-17(20-13)24-6-4-23(5-7-24)16(25)18-11-19-9-15(18)10-22(3)12-18/h8,15,19H,4-7,9-12H2,1-3H3/t15-,18-/m1/s1
InChIKeyQDKGKIJHNNYWEB-CRAIPNDOSA-N
XLogP-0.11
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 133137607
bis[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 150598584
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(1-methylcyclopent-2-en-1-yl)methanone
CID 146077638
5-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-2-one
CID 122333843
4-(4,6-dimethylpyrimidin-2-yl)-N,N,1-trimethylpiperazine-2-carboxamide
CID 110259085
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
cyclopentyl-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50944669
1-adamantyl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339971
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 95828779
1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane
CID 99786904
(3aR,6aR)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50975999

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [(3aR,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone (CID 50965495) is [(3aR,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3aR,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [(3aR,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone is Cc1cc(C)nc(N2CCN(C(=O)[C@@]34CNC[C@@H]3CN(C)C4)CC2)n1.
What is the InChIKey of [(3aR,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is QDKGKIJHNNYWEB-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H28N6O/c1-13-8-14(2)21-17(20-13)24-6-4-23(5-7-24)16(25)18-11-19-9-15(18)10-22(3)12-18/h8,15,19H,4-7,9-12H2,1-3H3/t15-,18-/m1/s1.
What are the key properties of [(3aR,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone?
[(3aR,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 344.46 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 50965495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).