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

C20H21N5O3 — CID 70787827

IUPAC2-[3-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine
SMILESCOc1cc(-c2nccn2C2CCCN(c3ncccn3)C2)cc2c1OCO2
InChIInChI=1S/C20H21N5O3/c1-26-16-10-14(11-17-18(16)28-13-27-17)19-21-7-9-25(19)15-4-2-8-24(12-15)20-22-5-3-6-23-20/h3,5-7,9-11,15H,2,4,8,12-13H2,1H3
InChIKeyNUMXBRZNVJBMMI-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.92
Rot. Bonds4

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

2-[3-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine (PubChem CID 70787827) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[3-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[3-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine
PubChem CID70787827
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[3-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine
SMILESCOc1cc(-c2nccn2C2CCCN(c3ncccn3)C2)cc2c1OCO2
InChIInChI=1S/C20H21N5O3/c1-26-16-10-14(11-17-18(16)28-13-27-17)19-21-7-9-25(19)15-4-2-8-24(12-15)20-22-5-3-6-23-20/h3,5-7,9-11,15H,2,4,8,12-13H2,1H3
InChIKeyNUMXBRZNVJBMMI-UHFFFAOYSA-N
XLogP2.92
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

formic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine
CID 154923455
2-[3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine
CID 70753087
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
2-[4-[2-(2-methoxy-4-pyridinyl)imidazol-1-yl]piperidin-1-yl]pyrimidine
CID 154566004
3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one
CID 129473045
3-[2-(3-methoxyphenyl)imidazol-1-yl]-1-methylpiperidine
CID 154817064
3-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-1-propylpiperidine
CID 154568884
(3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137339719
7-methoxy-2-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 166179895
N-[(2,5-dimethoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 47045757
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine
CID 74246946

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 2-[3-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine (CID 70787827) is 2-[3-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-[3-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-[3-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine is COc1cc(-c2nccn2C2CCCN(c3ncccn3)C2)cc2c1OCO2.
What is the InChIKey of 2-[3-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine?
The InChIKey is NUMXBRZNVJBMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-26-16-10-14(11-17-18(16)28-13-27-17)19-21-7-9-25(19)15-4-2-8-24(12-15)20-22-5-3-6-23-20/h3,5-7,9-11,15H,2,4,8,12-13H2,1H3.
What are the key properties of 2-[3-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine?
2-[3-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine has a molecular weight of 379.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 70787827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).