3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

C27H32N4O2 — CID 110218288

IUPAC3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCCCC2c2nc(C)ncc2-c2ccncc2C)cc1
InChIInChI=1S/C27H32N4O2/c1-4-33-22-11-8-21(9-12-22)10-13-26(32)31-16-6-5-7-25(31)27-24(18-29-20(3)30-27)23-14-15-28-17-19(23)2/h8-9,11-12,14-15,17-18,25H,4-7,10,13,16H2,1-3H3
InChIKeyZOBCWJUGHHNTPM-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.24
Rot. Bonds7

About 3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 110218288) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
PubChem CID110218288
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCCCC2c2nc(C)ncc2-c2ccncc2C)cc1
InChIInChI=1S/C27H32N4O2/c1-4-33-22-11-8-21(9-12-22)10-13-26(32)31-16-6-5-7-25(31)27-24(18-29-20(3)30-27)23-14-15-28-17-19(23)2/h8-9,11-12,14-15,17-18,25H,4-7,10,13,16H2,1-3H3
InChIKeyZOBCWJUGHHNTPM-UHFFFAOYSA-N
XLogP5.24
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 92593696
1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110218145
(2-ethoxy-3-pyridinyl)-[(2S)-2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 92593239
2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110218153
2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110218157
1-[(2R)-2-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 92593692
1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 110245839
[(2R)-2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 92554817
[(2S)-2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 92554818
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95836937
3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 110218110
2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 92590544

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (CID 110218288) is 3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is CCOc1ccc(CCC(=O)N2CCCCC2c2nc(C)ncc2-c2ccncc2C)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The InChIKey is ZOBCWJUGHHNTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-4-33-22-11-8-21(9-12-22)10-13-26(32)31-16-6-5-7-25(31)27-24(18-29-20(3)30-27)23-14-15-28-17-19(23)2/h8-9,11-12,14-15,17-18,25H,4-7,10,13,16H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 444.58 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110218288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).