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

C23H26N4O4 — CID 16670393

IUPAC2-(2,5-dimethoxyphenyl)-1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc(OC)c(CC(=O)N2CCCC(c3ncncc3-c3cc(C)no3)C2)c1
InChIInChI=1S/C23H26N4O4/c1-15-9-21(31-26-15)19-12-24-14-25-23(19)16-5-4-8-27(13-16)22(28)11-17-10-18(29-2)6-7-20(17)30-3/h6-7,9-10,12,14,16H,4-5,8,11,13H2,1-3H3
InChIKeyMMCKDAQDRMVGOU-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.41
Rot. Bonds6

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

2-(2,5-dimethoxyphenyl)-1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 16670393) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID16670393
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-(2,5-dimethoxyphenyl)-1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc(OC)c(CC(=O)N2CCCC(c3ncncc3-c3cc(C)no3)C2)c1
InChIInChI=1S/C23H26N4O4/c1-15-9-21(31-26-15)19-12-24-14-25-23(19)16-5-4-8-27(13-16)22(28)11-17-10-18(29-2)6-7-20(17)30-3/h6-7,9-10,12,14,16H,4-5,8,11,13H2,1-3H3
InChIKeyMMCKDAQDRMVGOU-UHFFFAOYSA-N
XLogP3.41
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)-1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 16670393) is 2-(2,5-dimethoxyphenyl)-1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone is COc1ccc(OC)c(CC(=O)N2CCCC(c3ncncc3-c3cc(C)no3)C2)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is MMCKDAQDRMVGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-9-21(31-26-15)19-12-24-14-25-23(19)16-5-4-8-27(13-16)22(28)11-17-10-18(29-2)6-7-20(17)30-3/h6-7,9-10,12,14,16H,4-5,8,11,13H2,1-3H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)-1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-(2,5-dimethoxyphenyl)-1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 422.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)-1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 16670393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).