4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide

C21H24N4O3 — CID 175656198

IUPAC4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide
SMILESC=C(C)C(=O)N1CCCC(c2nc(C)cc(Oc3ccc(C(N)=O)cc3)n2)C1
InChIInChI=1S/C21H24N4O3/c1-13(2)21(27)25-10-4-5-16(12-25)20-23-14(3)11-18(24-20)28-17-8-6-15(7-9-17)19(22)26/h6-9,11,16H,1,4-5,10,12H2,2-3H3,(H2,22,26)
InChIKeySOQKIOKTPLBLEX-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.96
Rot. Bonds5

About 4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide

4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide (PubChem CID 175656198) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide
PubChem CID175656198
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide
SMILESC=C(C)C(=O)N1CCCC(c2nc(C)cc(Oc3ccc(C(N)=O)cc3)n2)C1
InChIInChI=1S/C21H24N4O3/c1-13(2)21(27)25-10-4-5-16(12-25)20-23-14(3)11-18(24-20)28-17-8-6-15(7-9-17)19(22)26/h6-9,11,16H,1,4-5,10,12H2,2-3H3,(H2,22,26)
InChIKeySOQKIOKTPLBLEX-UHFFFAOYSA-N
XLogP2.96
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110256208
1-[3-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]ethanone
CID 110256190
cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone
CID 95822246
1-[3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110270128
[3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110270342
cyclopropyl-[(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone
CID 95822243
N-[2-[3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110256556
4-[6-methyl-2-[(2S)-1-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]piperidin-2-yl]pyrimidin-4-yl]oxybenzamide
CID 125019851
4-[6-methyl-2-[(2R)-1-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]piperidin-2-yl]pyrimidin-4-yl]oxybenzamide
CID 125019852
1-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]ethanone
CID 95843343
cyclopropyl-[(2R)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 95843562
4-[6-methyl-2-(methylamino)pyrimidin-4-yl]oxybenzamide
CID 80882151

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide?
The IUPAC name of 4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide (CID 175656198) is 4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for 4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for 4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide is C=C(C)C(=O)N1CCCC(c2nc(C)cc(Oc3ccc(C(N)=O)cc3)n2)C1.
What is the InChIKey of 4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide?
The InChIKey is SOQKIOKTPLBLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-13(2)21(27)25-10-4-5-16(12-25)20-23-14(3)11-18(24-20)28-17-8-6-15(7-9-17)19(22)26/h6-9,11,16H,1,4-5,10,12H2,2-3H3,(H2,22,26).
What are the key properties of 4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide?
4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide has a molecular weight of 380.45 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 175656198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).