[(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone

C19H24N6O — CID 155878288

IUPAC[(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1ncnc(C(=O)N2C[C@H]3CCN(c4ncccn4)CC[C@H]3C2)c1C
InChIInChI=1S/C19H24N6O/c1-13-14(2)22-12-23-17(13)18(26)25-10-15-4-8-24(9-5-16(15)11-25)19-20-6-3-7-21-19/h3,6-7,12,15-16H,4-5,8-11H2,1-2H3/t15-,16+
InChIKeyHUZRFWHSVHMCQC-IYBDPMFKSA-N
MW352.44 g/mol
LogP1.87
Rot. Bonds2

About [(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone

[(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone (PubChem CID 155878288) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is [(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
PubChem CID155878288
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name[(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1ncnc(C(=O)N2C[C@H]3CCN(c4ncccn4)CC[C@H]3C2)c1C
InChIInChI=1S/C19H24N6O/c1-13-14(2)22-12-23-17(13)18(26)25-10-15-4-8-24(9-5-16(15)11-25)19-20-6-3-7-21-19/h3,6-7,12,15-16H,4-5,8-11H2,1-2H3/t15-,16+
InChIKeyHUZRFWHSVHMCQC-IYBDPMFKSA-N
XLogP1.87
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone with MolForge

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Related Compounds

[(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
CID 155877820
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone
CID 97402600
1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 171153216
(2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 56912476
[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone
CID 124794019
[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5,6-dimethylpyrimidin-4-yl)methanone;oxalic acid
CID 155870115
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone
CID 97402596
(4-benzhydrylpiperazin-1-yl)-(5,6-dimethylpyrimidin-4-yl)methanone
CID 146074737
(4,5-dimethyl-1H-pyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110854966
2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 45173925
[(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
CID 131690054
(5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 131681895

Frequently Asked Questions

What is the IUPAC name of [(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone?
The IUPAC name of [(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone (CID 155878288) is [(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone is Cc1ncnc(C(=O)N2C[C@H]3CCN(c4ncccn4)CC[C@H]3C2)c1C.
What is the InChIKey of [(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone?
The InChIKey is HUZRFWHSVHMCQC-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H24N6O/c1-13-14(2)22-12-23-17(13)18(26)25-10-15-4-8-24(9-5-16(15)11-25)19-20-6-3-7-21-19/h3,6-7,12,15-16H,4-5,8-11H2,1-2H3/t15-,16+.
What are the key properties of [(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone?
[(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone has a molecular weight of 352.44 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone is sourced from PubChem (CID 155878288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).