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

C20H30N4O5 — CID 136899479

IUPAC2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCOCC(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)COC)C3)cc(=O)[nH]2)CC1
InChIInChI=1S/C20H30N4O5/c1-28-12-18(26)23-8-5-14(6-9-23)20-21-16(10-17(25)22-20)15-4-3-7-24(11-15)19(27)13-29-2/h10,14-15H,3-9,11-13H2,1-2H3,(H,21,22,25)/t15-/m1/s1
InChIKeyODCSPGDCUALYRE-OAHLLOKOSA-N
MW406.48 g/mol
LogP0.47
Rot. Bonds6

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

2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136899479) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136899479
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCOCC(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)COC)C3)cc(=O)[nH]2)CC1
InChIInChI=1S/C20H30N4O5/c1-28-12-18(26)23-8-5-14(6-9-23)20-21-16(10-17(25)22-20)15-4-3-7-24(11-15)19(27)13-29-2/h10,14-15H,3-9,11-13H2,1-2H3,(H,21,22,25)/t15-/m1/s1
InChIKeyODCSPGDCUALYRE-OAHLLOKOSA-N
XLogP0.47
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]-1H-pyrimidin-6-one (CID 136899479) is 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]-1H-pyrimidin-6-one is COCC(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)COC)C3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is ODCSPGDCUALYRE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-28-12-18(26)23-8-5-14(6-9-23)20-21-16(10-17(25)22-20)15-4-3-7-24(11-15)19(27)13-29-2/h10,14-15H,3-9,11-13H2,1-2H3,(H,21,22,25)/t15-/m1/s1.
What are the key properties of 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]-1H-pyrimidin-6-one?
2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 406.48 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136899479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).