2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one

C24H36N4O4 — CID 136860274

IUPAC2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCC(C)C(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)C4CCOCC4)C3)cc(=O)[nH]2)CC1
InChIInChI=1S/C24H36N4O4/c1-16(2)23(30)27-10-5-17(6-11-27)22-25-20(14-21(29)26-22)19-4-3-9-28(15-19)24(31)18-7-12-32-13-8-18/h14,16-19H,3-13,15H2,1-2H3,(H,25,26,29)/t19-/m1/s1
InChIKeyGMTKCEXDRQSJMF-LJQANCHMSA-N
MW444.58 g/mol
LogP2.26
Rot. Bonds4

About 2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one

2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136860274) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136860274
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Name2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCC(C)C(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)C4CCOCC4)C3)cc(=O)[nH]2)CC1
InChIInChI=1S/C24H36N4O4/c1-16(2)23(30)27-10-5-17(6-11-27)22-25-20(14-21(29)26-22)19-4-3-9-28(15-19)24(31)18-7-12-32-13-8-18/h14,16-19H,3-13,15H2,1-2H3,(H,25,26,29)/t19-/m1/s1
InChIKeyGMTKCEXDRQSJMF-LJQANCHMSA-N
XLogP2.26
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136860261
4-[1-(3-methoxypropanoyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136797281
4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136860298
2-[1-(cyclohexylmethyl)piperidin-4-yl]-4-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136860306
4-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136765877
4-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136821065
2-morpholin-4-yl-4-[(3R)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136821068
2-[1-(cyclopropanecarbonyl)piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
CID 136816528
2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 137090424
2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136899488
2-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136820939
[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 95829883

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one (CID 136860274) is 2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one is CC(C)C(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)C4CCOCC4)C3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is GMTKCEXDRQSJMF-LJQANCHMSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-16(2)23(30)27-10-5-17(6-11-27)22-25-20(14-21(29)26-22)19-4-3-9-28(15-19)24(31)18-7-12-32-13-8-18/h14,16-19H,3-13,15H2,1-2H3,(H,25,26,29)/t19-/m1/s1.
What are the key properties of 2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 444.58 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136860274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).