1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone

C24H29N5O3 — CID 92593671

IUPAC1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2cc(C)no2)cc1
InChIInChI=1S/C24H29N5O3/c1-5-31-18-10-8-17(9-11-18)14-22(30)29-12-6-7-20(29)23-19(21-13-16(2)27-32-21)15-25-24(26-23)28(3)4/h8-11,13,15,20H,5-7,12,14H2,1-4H3/t20-/m0/s1
InChIKeyNWHXCRIQMSXUEG-FQEVSTJZSA-N
MW435.53 g/mol
LogP3.81
Rot. Bonds7

About 1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone

1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone (PubChem CID 92593671) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
PubChem CID92593671
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2cc(C)no2)cc1
InChIInChI=1S/C24H29N5O3/c1-5-31-18-10-8-17(9-11-18)14-22(30)29-12-6-7-20(29)23-19(21-13-16(2)27-32-21)15-25-24(26-23)28(3)4/h8-11,13,15,20H,5-7,12,14H2,1-4H3/t20-/m0/s1
InChIKeyNWHXCRIQMSXUEG-FQEVSTJZSA-N
XLogP3.81
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 110218416
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
2-cyclopentyl-1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92554396
2-cyclohexyl-1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92554398
1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 92554504
[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 92587558
cyclohexyl-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 92554390
1-[2-[5-(3-methyl-1,2-oxazol-5-yl)-2-propylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110218523
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
[(2R)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 92554449
[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone
CID 92561331
[2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone
CID 110218481

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The IUPAC name of 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) is 1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone is CCOc1ccc(CC(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2cc(C)no2)cc1.
What is the InChIKey of 1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The InChIKey is NWHXCRIQMSXUEG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-5-31-18-10-8-17(9-11-18)14-22(30)29-12-6-7-20(29)23-19(21-13-16(2)27-32-21)15-25-24(26-23)28(3)4/h8-11,13,15,20H,5-7,12,14H2,1-4H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone has a molecular weight of 435.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 92593671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).