4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one

C19H28N4O4 — CID 136774841

IUPAC4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one
SMILESCOCC(=O)N1CCC(c2nc([C@H]3CCCN(C(C)=O)C3)cc(=O)[nH]2)CC1
InChIInChI=1S/C19H28N4O4/c1-13(24)23-7-3-4-15(11-23)16-10-17(25)21-19(20-16)14-5-8-22(9-6-14)18(26)12-27-2/h10,14-15H,3-9,11-12H2,1-2H3,(H,20,21,25)/t15-/m0/s1
InChIKeyAQKAVCUPHUNKPZ-HNNXBMFYSA-N
MW376.46 g/mol
LogP0.85
Rot. Bonds4

About 4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one

4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one (PubChem CID 136774841) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one
PubChem CID136774841
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one
SMILESCOCC(=O)N1CCC(c2nc([C@H]3CCCN(C(C)=O)C3)cc(=O)[nH]2)CC1
InChIInChI=1S/C19H28N4O4/c1-13(24)23-7-3-4-15(11-23)16-10-17(25)21-19(20-16)14-5-8-22(9-6-14)18(26)12-27-2/h10,14-15H,3-9,11-12H2,1-2H3,(H,20,21,25)/t15-/m0/s1
InChIKeyAQKAVCUPHUNKPZ-HNNXBMFYSA-N
XLogP0.85
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one (CID 136774841) is 4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one is COCC(=O)N1CCC(c2nc([C@H]3CCCN(C(C)=O)C3)cc(=O)[nH]2)CC1.
What is the InChIKey of 4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one?
The InChIKey is AQKAVCUPHUNKPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-13(24)23-7-3-4-15(11-23)16-10-17(25)21-19(20-16)14-5-8-22(9-6-14)18(26)12-27-2/h10,14-15H,3-9,11-12H2,1-2H3,(H,20,21,25)/t15-/m0/s1.
What are the key properties of 4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one?
4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one has a molecular weight of 376.46 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-acetylpiperidin-3-yl]-2-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136774841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).