3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione

C18H27N5O2 — CID 67792354

IUPAC3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
SMILESCC1CCC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C1=O
InChIInChI=1S/C18H27N5O2/c1-15-5-6-16(24)23(17(15)25)10-3-2-9-21-11-13-22(14-12-21)18-19-7-4-8-20-18/h4,7-8,15H,2-3,5-6,9-14H2,1H3
InChIKeyDNGCWQAXUKRRII-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.16
Rot. Bonds6

About 3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione

3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione (PubChem CID 67792354) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
PubChem CID67792354
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
SMILESCC1CCC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C1=O
InChIInChI=1S/C18H27N5O2/c1-15-5-6-16(24)23(17(15)25)10-3-2-9-21-11-13-22(14-12-21)18-19-7-4-8-20-18/h4,7-8,15H,2-3,5-6,9-14H2,1H3
InChIKeyDNGCWQAXUKRRII-UHFFFAOYSA-N
XLogP1.16
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
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'}

Analyze 3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 14097164
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 23315256
(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 14156373
(1S,2S,6R,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;hydrochloride
CID 13422622
2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one
CID 14856172
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidin-2-one
CID 10358464
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one
CID 57319061
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
CID 143023174
2-ethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 19881106
2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 19881120

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione?
The IUPAC name of 3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione (CID 67792354) is 3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione.
What is the SMILES notation for 3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione?
The canonical SMILES for 3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione is CC1CCC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C1=O.
What is the InChIKey of 3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione?
The InChIKey is DNGCWQAXUKRRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-15-5-6-16(24)23(17(15)25)10-3-2-9-21-11-13-22(14-12-21)18-19-7-4-8-20-18/h4,7-8,15H,2-3,5-6,9-14H2,1H3.
What are the key properties of 3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione?
3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione has a molecular weight of 345.45 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 3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione is sourced from PubChem (CID 67792354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).