[2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone

C27H27N5O2 — CID 129455506

IUPAC[2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone
SMILESCc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3ccccc3Cn3ccnc3)CC2)n1
InChIInChI=1S/C27H27N5O2/c1-20-17-25(34-23-8-3-2-4-9-23)30-26(29-20)21-11-14-32(15-12-21)27(33)24-10-6-5-7-22(24)18-31-16-13-28-19-31/h2-10,13,16-17,19,21H,11-12,14-15,18H2,1H3
InChIKeyIOVNAFLOIPNVJP-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.84
Rot. Bonds6

About [2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone

[2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone (PubChem CID 129455506) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is [2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone
PubChem CID129455506
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name[2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone
SMILESCc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3ccccc3Cn3ccnc3)CC2)n1
InChIInChI=1S/C27H27N5O2/c1-20-17-25(34-23-8-3-2-4-9-23)30-26(29-20)21-11-14-32(15-12-21)27(33)24-10-6-5-7-22(24)18-31-16-13-28-19-31/h2-10,13,16-17,19,21H,11-12,14-15,18H2,1H3
InChIKeyIOVNAFLOIPNVJP-UHFFFAOYSA-N
XLogP4.84
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[(2R)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 124983115
[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 95822714
2-amino-2-methyl-1-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 95823280
[2-(imidazol-1-ylmethyl)phenyl]-[3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 110149181
1-[3-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]ethanone
CID 110256190
[(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone
CID 125003141
[2-(imidazol-1-ylmethyl)phenyl]-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110150630
[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 129455816
[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 125003401
[3-[3-(4-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 132772994
[(3S)-3-[3-(4-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 129454307
[(2R)-2-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 129457642

Frequently Asked Questions

What is the IUPAC name of [2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone (CID 129455506) is [2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone is Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3ccccc3Cn3ccnc3)CC2)n1.
What is the InChIKey of [2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone?
The InChIKey is IOVNAFLOIPNVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-20-17-25(34-23-8-3-2-4-9-23)30-26(29-20)21-11-14-32(15-12-21)27(33)24-10-6-5-7-22(24)18-31-16-13-28-19-31/h2-10,13,16-17,19,21H,11-12,14-15,18H2,1H3.
What are the key properties of [2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone?
[2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone has a molecular weight of 453.55 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 129455506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).