[(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone

C21H22FN5O2 — CID 95844232

IUPAC[(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
SMILESCc1cc(Oc2ccc(F)cc2)nc([C@@H]2CCCCN2C(=O)c2nccn2C)n1
InChIInChI=1S/C21H22FN5O2/c1-14-13-18(29-16-8-6-15(22)7-9-16)25-19(24-14)17-5-3-4-11-27(17)21(28)20-23-10-12-26(20)2/h6-10,12-13,17H,3-5,11H2,1-2H3/t17-/m0/s1
InChIKeyPAFCANQSPOUUMW-KRWDZBQOSA-N
MW395.44 g/mol
LogP3.82
Rot. Bonds4

About [(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone

[(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 95844232) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is [(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
PubChem CID95844232
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name[(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
SMILESCc1cc(Oc2ccc(F)cc2)nc([C@@H]2CCCCN2C(=O)c2nccn2C)n1
InChIInChI=1S/C21H22FN5O2/c1-14-13-18(29-16-8-6-15(22)7-9-16)25-19(24-14)17-5-3-4-11-27(17)21(28)20-23-10-12-26(20)2/h6-10,12-13,17H,3-5,11H2,1-2H3/t17-/m0/s1
InChIKeyPAFCANQSPOUUMW-KRWDZBQOSA-N
XLogP3.82
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 110270298
[(2R)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 124983115
1-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]ethanone
CID 95843343
cyclopropyl-[(2R)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 95843562
[(2R)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 95843599
4-[6-methyl-2-[(2S)-1-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]piperidin-2-yl]pyrimidin-4-yl]oxybenzamide
CID 125019851
4-[6-methyl-2-[(2R)-1-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]piperidin-2-yl]pyrimidin-4-yl]oxybenzamide
CID 125019852
1-[2-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-2-methoxyethanone
CID 110270143
1-[3-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110256208
[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 125003401
2-amino-1-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 95844195
[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylpyrimidin-4-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 125022078

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone (CID 95844232) is [(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone is Cc1cc(Oc2ccc(F)cc2)nc([C@@H]2CCCCN2C(=O)c2nccn2C)n1.
What is the InChIKey of [(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is PAFCANQSPOUUMW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-14-13-18(29-16-8-6-15(22)7-9-16)25-19(24-14)17-5-3-4-11-27(17)21(28)20-23-10-12-26(20)2/h6-10,12-13,17H,3-5,11H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
[(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 395.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 95844232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).