2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone

C22H22Cl2N4O2 — CID 92554412

IUPAC2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1cc(-c2cnc(C)nc2[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)on1
InChIInChI=1S/C22H22Cl2N4O2/c1-13-9-20(30-27-13)16-12-25-14(2)26-22(16)19-5-3-4-8-28(19)21(29)11-15-6-7-17(23)18(24)10-15/h6-7,9-10,12,19H,3-5,8,11H2,1-2H3/t19-/m0/s1
InChIKeyNSXUIRRYRZKOIH-IBGZPJMESA-N
MW445.35 g/mol
LogP5.35
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 92554412) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID92554412
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Name2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1cc(-c2cnc(C)nc2[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)on1
InChIInChI=1S/C22H22Cl2N4O2/c1-13-9-20(30-27-13)16-12-25-14(2)26-22(16)19-5-3-4-8-28(19)21(29)11-15-6-7-17(23)18(24)10-15/h6-7,9-10,12,19H,3-5,8,11H2,1-2H3/t19-/m0/s1
InChIKeyNSXUIRRYRZKOIH-IBGZPJMESA-N
XLogP5.35
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 110218537
1-[2-[5-(3-methyl-1,2-oxazol-5-yl)-2-propylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110218523
1-[2-[5-(3-methyl-1,2-oxazol-5-yl)-2-propylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 110218525
1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 92593671
1-[2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 110218416
2,2-dimethyl-1-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 110218458
[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110218535
(5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 110218452
2-cyclopentyl-1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92554396
1-[(2R)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 92554405
1-[2-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 136766095
2-cyclohexyl-1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92554398

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 92554412) is 2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone is Cc1cc(-c2cnc(C)nc2[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)on1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is NSXUIRRYRZKOIH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22Cl2N4O2/c1-13-9-20(30-27-13)16-12-25-14(2)26-22(16)19-5-3-4-8-28(19)21(29)11-15-6-7-17(23)18(24)10-15/h6-7,9-10,12,19H,3-5,8,11H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 445.35 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92554412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).