2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol

C17H20N4O3 — CID 166811396

IUPAC2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol
SMILESOC(O)(O)CC1CCN(c2ccn3c(n2)nc2ccccc23)CC1
InChIInChI=1S/C17H20N4O3/c22-17(23,24)11-12-5-8-20(9-6-12)15-7-10-21-14-4-2-1-3-13(14)18-16(21)19-15/h1-4,7,10,12,22-24H,5-6,8-9,11H2
InChIKeyKAWKWFWUTCIINJ-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.12
Rot. Bonds3

About 2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol

2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol (PubChem CID 166811396) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol.

Molecular Properties

Compound Name2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol
PubChem CID166811396
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol
SMILESOC(O)(O)CC1CCN(c2ccn3c(n2)nc2ccccc23)CC1
InChIInChI=1S/C17H20N4O3/c22-17(23,24)11-12-5-8-20(9-6-12)15-7-10-21-14-4-2-1-3-13(14)18-16(21)19-15/h1-4,7,10,12,22-24H,5-6,8-9,11H2
InChIKeyKAWKWFWUTCIINJ-UHFFFAOYSA-N
XLogP1.12
TPSA94.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(9H-fluoren-1-yl)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole
CID 177311837
[1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate
CID 155272482
2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole
CID 177185487
2-[4-(2-fluoroethyl)piperidin-1-yl]-7-tritiopyrimido[1,2-a]benzimidazole
CID 140959426
1-pyrimido[1,2-a]benzimidazol-2-ylazetidin-3-ol
CID 58362653
2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole
CID 122520096
2-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimido[1,2-a]benzimidazole
CID 149013956
7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole
CID 177185512
2-[4-(2-fluoroethyl)piperidin-1-yl]-8-methoxypyrimido[1,2-a]benzimidazole
CID 177185485
8,9-difluoro-2-piperazin-1-ylpyrimido[1,2-a]benzimidazole;2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole;3-fluoro-2-piperazin-1-ylpyrimido[1,2-a]benzimidazole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole;2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethanol
CID 162164652
CID 144959475
CID 144959475
2-[4-(3-fluoropropyl)piperidin-1-yl]-8-methoxypyrimido[1,2-a]benzimidazole
CID 177185504

Frequently Asked Questions

What is the IUPAC name of 2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol?
The IUPAC name of 2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol (CID 166811396) is 2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol.
What is the SMILES notation for 2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol?
The canonical SMILES for 2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol is OC(O)(O)CC1CCN(c2ccn3c(n2)nc2ccccc23)CC1.
What is the InChIKey of 2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol?
The InChIKey is KAWKWFWUTCIINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-17(23,24)11-12-5-8-20(9-6-12)15-7-10-21-14-4-2-1-3-13(14)18-16(21)19-15/h1-4,7,10,12,22-24H,5-6,8-9,11H2.
What are the key properties of 2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol?
2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol has a molecular weight of 328.37 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol is sourced from PubChem (CID 166811396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).