2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole

C20H25FN4O — CID 122520096

IUPAC2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole
SMILES[2H]C(C)([18F])C([2H])([2H])OCCC1CCN(c2ccn3c(n2)nc2ccccc23)CC1
InChIInChI=1S/C20H25FN4O/c1-15(21)14-26-13-9-16-6-10-24(11-7-16)19-8-12-25-18-5-3-2-4-17(18)22-20(25)23-19/h2-5,8,12,15-16H,6-7,9-11,13-14H2,1H3/i14D2,15D,21-1
InChIKeyHCIDHWJUDAURII-VUWKHCMZSA-N
MW358.47 g/mol
LogP3.86
Rot. Bonds6

About 2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole

2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole (PubChem CID 122520096) has the molecular formula C20H25FN4O and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole
PubChem CID122520096
Molecular FormulaC20H25FN4O
Molecular Weight358.47 g/mol
Exact Mass358.22
IUPAC Name2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole
SMILES[2H]C(C)([18F])C([2H])([2H])OCCC1CCN(c2ccn3c(n2)nc2ccccc23)CC1
InChIInChI=1S/C20H25FN4O/c1-15(21)14-26-13-9-16-6-10-24(11-7-16)19-8-12-25-18-5-3-2-4-17(18)22-20(25)23-19/h2-5,8,12,15-16H,6-7,9-11,13-14H2,1H3/i14D2,15D,21-1
InChIKeyHCIDHWJUDAURII-VUWKHCMZSA-N
XLogP3.86
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate
CID 155272482
2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol
CID 166811396
2-[4-(2-fluoroethyl)piperidin-1-yl]-7-tritiopyrimido[1,2-a]benzimidazole
CID 140959426
2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole
CID 177185487
2-[4-[2-(9H-fluoren-1-yl)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole
CID 177311837
2-[4-(2-fluoroethyl)piperidin-1-yl]-8-methoxypyrimido[1,2-a]benzimidazole
CID 177185485
2-[4-(3-fluoropropyl)piperidin-1-yl]-8-methoxypyrimido[1,2-a]benzimidazole
CID 177185504
7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole
CID 177185512
1-pyrimido[1,2-a]benzimidazol-2-ylazetidin-3-ol
CID 58362653
2-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimido[1,2-a]benzimidazole
CID 149013956
tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate
CID 134489367
8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole
CID 177185533

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole?
The IUPAC name of 2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole (CID 122520096) is 2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole?
The canonical SMILES for 2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole is [2H]C(C)([18F])C([2H])([2H])OCCC1CCN(c2ccn3c(n2)nc2ccccc23)CC1.
What is the InChIKey of 2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole?
The InChIKey is HCIDHWJUDAURII-VUWKHCMZSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-15(21)14-26-13-9-16-6-10-24(11-7-16)19-8-12-25-18-5-3-2-4-17(18)22-20(25)23-19/h2-5,8,12,15-16H,6-7,9-11,13-14H2,1H3/i14D2,15D,21-1.
What are the key properties of 2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole?
2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole has a molecular weight of 358.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 122520096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).