[4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C22H27N3O6 — CID 46953479

IUPAC[4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCCOc1ncc(C2(O)CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c(OCC)n1
InChIInChI=1S/C22H27N3O6/c1-3-28-19-16(14-23-21(24-19)29-4-2)22(27)7-9-25(10-8-22)20(26)15-5-6-17-18(13-15)31-12-11-30-17/h5-6,13-14,27H,3-4,7-12H2,1-2H3
InChIKeyRWEZHUYLRIRKRS-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.17
Rot. Bonds6

About [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 46953479) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID46953479
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name[4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCCOc1ncc(C2(O)CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c(OCC)n1
InChIInChI=1S/C22H27N3O6/c1-3-28-19-16(14-23-21(24-19)29-4-2)22(27)7-9-25(10-8-22)20(26)15-5-6-17-18(13-15)31-12-11-30-17/h5-6,13-14,27H,3-4,7-12H2,1-2H3
InChIKeyRWEZHUYLRIRKRS-UHFFFAOYSA-N
XLogP2.17
TPSA103.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 46953480
2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 138997816
2,3-dihydro-1,4-benzodioxin-6-yl-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 166624334
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 110114223
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 31362194
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 46953479) is [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is CCOc1ncc(C2(O)CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c(OCC)n1.
What is the InChIKey of [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is RWEZHUYLRIRKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-3-28-19-16(14-23-21(24-19)29-4-2)22(27)7-9-25(10-8-22)20(26)15-5-6-17-18(13-15)31-12-11-30-17/h5-6,13-14,27H,3-4,7-12H2,1-2H3.
What are the key properties of [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 429.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 46953479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).