[3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone

C20H31N5O2 — CID 138382749

IUPAC[3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
SMILESCN(C)CC12CN(Cc3cncnc3)CC1CN(C(=O)C1CCOCC1)C2
InChIInChI=1S/C20H31N5O2/c1-23(2)12-20-13-24(9-16-7-21-15-22-8-16)10-18(20)11-25(14-20)19(26)17-3-5-27-6-4-17/h7-8,15,17-18H,3-6,9-14H2,1-2H3
InChIKeyPJHAURZDNVFXOX-UHFFFAOYSA-N
MW373.50 g/mol
LogP0.73
Rot. Bonds5

About [3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone

[3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone (PubChem CID 138382749) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is [3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
PubChem CID138382749
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name[3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
SMILESCN(C)CC12CN(Cc3cncnc3)CC1CN(C(=O)C1CCOCC1)C2
InChIInChI=1S/C20H31N5O2/c1-23(2)12-20-13-24(9-16-7-21-15-22-8-16)10-18(20)11-25(14-20)19(26)17-3-5-27-6-4-17/h7-8,15,17-18H,3-6,9-14H2,1-2H3
InChIKeyPJHAURZDNVFXOX-UHFFFAOYSA-N
XLogP0.73
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone with MolForge

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Related Compounds

[3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 138383245
1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone
CID 138382232
oxan-4-yl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 125004221
2-[(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-morpholin-4-ylethanone
CID 97473974
N-[2-[(3aS,6aS)-2-[(1-cyclopropylimidazol-2-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide
CID 166617149
1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone
CID 166623514
4-(pyrimidin-5-ylmethyl)morpholine
CID 130750424
[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(oxan-4-yl)methanone
CID 91910416
2-[(3aS,6aS)-5-(cyclopentanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 166612622
[(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid
CID 171707036
(3aS,6aR)-3a-[(dimethylamino)methyl]-N,N-dimethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide
CID 125217857
(3aS,6aS)-3a-[(dimethylamino)methyl]-N,N-dimethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide
CID 125217855

Frequently Asked Questions

What is the IUPAC name of [3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
The IUPAC name of [3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone (CID 138382749) is [3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone is CN(C)CC12CN(Cc3cncnc3)CC1CN(C(=O)C1CCOCC1)C2.
What is the InChIKey of [3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
The InChIKey is PJHAURZDNVFXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-23(2)12-20-13-24(9-16-7-21-15-22-8-16)10-18(20)11-25(14-20)19(26)17-3-5-27-6-4-17/h7-8,15,17-18H,3-6,9-14H2,1-2H3.
What are the key properties of [3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
[3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone has a molecular weight of 373.50 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 138382749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).