1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C19H27N5O2 — CID 12840720

IUPAC1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC12CC1(C)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O
InChIInChI=1S/C19H27N5O2/c1-18-14-19(18,2)16(26)24(15(18)25)9-4-3-8-22-10-12-23(13-11-22)17-20-6-5-7-21-17/h5-7H,3-4,8-14H2,1-2H3
InChIKeyHOVXUUUOOFLCND-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.16
Rot. Bonds6

About 1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 12840720) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID12840720
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC12CC1(C)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O
InChIInChI=1S/C19H27N5O2/c1-18-14-19(18,2)16(26)24(15(18)25)9-4-3-8-22-10-12-23(13-11-22)17-20-6-5-7-21-17/h5-7H,3-4,8-14H2,1-2H3
InChIKeyHOVXUUUOOFLCND-UHFFFAOYSA-N
XLogP1.16
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Buspirone
CID 2477
Buspirone Hydrochloride
CID 36431
Gepirone
CID 55191
Gepirone monohydrochloride
CID 55190
Sunepitron
CID 183092
8-[3-[4-(2-Pyrimidinyl)-1-piperazinyl]propyl]-8-azaspiro[4.5]decane-7,9-dione
CID 4713258
1-{4-[4-(5-Fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butyl}-4,4-dimethyl-piperidine-2,6-dione
CID 13254321
8-[3-(4-Pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione
CID 14280591
2-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-hexahydro-isoindole-1,3-dione;C4H4O4
CID 15592394
8-[2-(4-Pyrimidin-2-ylpiperazin-1-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione
CID 21517011
Sunepitron Hydrochloride
CID 6918176
2-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione
CID 12840712

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 12840720) is 1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CC12CC1(C)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O.
What is the InChIKey of 1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is HOVXUUUOOFLCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-18-14-19(18,2)16(26)24(15(18)25)9-4-3-8-22-10-12-23(13-11-22)17-20-6-5-7-21-17/h5-7H,3-4,8-14H2,1-2H3.
What are the key properties of 1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 357.46 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 12840720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).