[4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C21H28N4O5 — CID 46953480

IUPAC[4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCCOc1ncc(C2(O)CCN(C(=O)c3noc4c3CCCC4)CC2)c(OCC)n1
InChIInChI=1S/C21H28N4O5/c1-3-28-18-15(13-22-20(23-18)29-4-2)21(27)9-11-25(12-10-21)19(26)17-14-7-5-6-8-16(14)30-24-17/h13,27H,3-12H2,1-2H3
InChIKeyMVKHZOVKAOGJTR-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.26
Rot. Bonds6

About [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 46953480) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID46953480
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name[4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCCOc1ncc(C2(O)CCN(C(=O)c3noc4c3CCCC4)CC2)c(OCC)n1
InChIInChI=1S/C21H28N4O5/c1-3-28-18-15(13-22-20(23-18)29-4-2)21(27)9-11-25(12-10-21)19(26)17-14-7-5-6-8-16(14)30-24-17/h13,27H,3-12H2,1-2H3
InChIKeyMVKHZOVKAOGJTR-UHFFFAOYSA-N
XLogP2.26
TPSA110.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 46953479
N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124942700
[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 166211367
[4-[6-(diethylamino)pyridazin-3-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122335601
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346701
(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 119044076
(2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42499142
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122335027
[(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 125025117
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122332871
[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110106873
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
CID 102553157

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 46953480) is [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is CCOc1ncc(C2(O)CCN(C(=O)c3noc4c3CCCC4)CC2)c(OCC)n1.
What is the InChIKey of [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is MVKHZOVKAOGJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-3-28-18-15(13-22-20(23-18)29-4-2)21(27)9-11-25(12-10-21)19(26)17-14-7-5-6-8-16(14)30-24-17/h13,27H,3-12H2,1-2H3.
What are the key properties of [4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 416.48 g/mol, XLogP of 2.26, 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]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 46953480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).