formic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine

C21H23N5O5 — CID 154923455

IUPACformic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine
SMILESCOc1cc(-c2nccn2C2CCN(c3ncccn3)CC2)cc2c1OCO2.O=CO
InChIInChI=1S/C20H21N5O3.CH2O2/c1-26-16-11-14(12-17-18(16)28-13-27-17)19-21-7-10-25(19)15-3-8-24(9-4-15)20-22-5-2-6-23-20;2-1-3/h2,5-7,10-12,15H,3-4,8-9,13H2,1H3;1H,(H,2,3)
InChIKeyFOHNSKUBHFVXRW-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.62
Rot. Bonds4

About formic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine

formic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine (PubChem CID 154923455) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is formic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Nameformic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine
PubChem CID154923455
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Nameformic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine
SMILESCOc1cc(-c2nccn2C2CCN(c3ncccn3)CC2)cc2c1OCO2.O=CO
InChIInChI=1S/C20H21N5O3.CH2O2/c1-26-16-11-14(12-17-18(16)28-13-27-17)19-21-7-10-25(19)15-3-8-24(9-4-15)20-22-5-2-6-23-20;2-1-3/h2,5-7,10-12,15H,3-4,8-9,13H2,1H3;1H,(H,2,3)
InChIKeyFOHNSKUBHFVXRW-UHFFFAOYSA-N
XLogP2.62
TPSA111.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine
CID 70787827
2-[4-[2-(2-methoxy-4-pyridinyl)imidazol-1-yl]piperidin-1-yl]pyrimidine
CID 154566004
N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid
CID 163335096
2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-pyrazol-1-ylbutan-2-yl)imidazole
CID 56872081
1-(2,3-dihydro-1-benzofuran-4-yl)-2-(7-methoxy-1,3-benzodioxol-5-yl)imidazole
CID 138384537
formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate
CID 154919892
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
CID 10666853
formic acid;2-[[4-[1-(oxan-4-yl)imidazol-2-yl]phenoxy]methyl]pyridine
CID 154923864
1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrole-2-carboxylic acid
CID 62716926
N-(2,5-dimethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 653950
2,6-dimethoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 110712543
3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one
CID 129473045

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of formic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine (CID 154923455) is formic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for formic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for formic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine is COc1cc(-c2nccn2C2CCN(c3ncccn3)CC2)cc2c1OCO2.O=CO.
What is the InChIKey of formic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine?
The InChIKey is FOHNSKUBHFVXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3.CH2O2/c1-26-16-11-14(12-17-18(16)28-13-27-17)19-21-7-10-25(19)15-3-8-24(9-4-15)20-22-5-2-6-23-20;2-1-3/h2,5-7,10-12,15H,3-4,8-9,13H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine?
formic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine has a molecular weight of 425.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 154923455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).