3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one

C60H68N16O8 — CID 158680232

IUPAC3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCn1c(OC2CCN(c3ccccc3C=O)CC2)nc(-c2ccncn2)cc1=O.Cn1c(OC2CCN(c3ccccc3CN3CCOCC3)CC2)nc(-c2ccncn2)cc1=O.Cn1c(OC2CCNCC2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C25H30N6O3.C21H21N5O3.C14H17N5O2/c1-29-24(32)16-22(21-6-9-26-18-27-21)28-25(29)34-20-7-10-31(11-8-20)23-5-3-2-4-19(23)17-30-12-14-33-15-13-30;1-25-20(28)12-18(17-6-9-22-14-23-17)24-21(25)29-16-7-10-26(11-8-16)19-5-3-2-4-15(19)13-27;1-19-13(20)8-12(11-4-7-16-9-17-11)18-14(19)21-10-2-5-15-6-3-10/h2-6,9,16,18,20H,7-8,10-15,17H2,1H3;2-6,9,12-14,16H,7-8,10-11H2,1H3;4,7-10,15H,2-3,5-6H2,1H3
InChIKeyIFAKWAWOOCEKHU-UHFFFAOYSA-N
MW1141.31 g/mol
LogP4.58
Rot. Bonds14

About 3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one

3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one (PubChem CID 158680232) has the molecular formula C60H68N16O8 and a molecular weight of 1141.31 g/mol. Its IUPAC name is 3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one
PubChem CID158680232
Molecular FormulaC60H68N16O8
Molecular Weight1141.31 g/mol
Exact Mass1140.54
IUPAC Name3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCn1c(OC2CCN(c3ccccc3C=O)CC2)nc(-c2ccncn2)cc1=O.Cn1c(OC2CCN(c3ccccc3CN3CCOCC3)CC2)nc(-c2ccncn2)cc1=O.Cn1c(OC2CCNCC2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C25H30N6O3.C21H21N5O3.C14H17N5O2/c1-29-24(32)16-22(21-6-9-26-18-27-21)28-25(29)34-20-7-10-31(11-8-20)23-5-3-2-4-19(23)17-30-12-14-33-15-13-30;1-25-20(28)12-18(17-6-9-22-14-23-17)24-21(25)29-16-7-10-26(11-8-16)19-5-3-2-4-15(19)13-27;1-19-13(20)8-12(11-4-7-16-9-17-11)18-14(19)21-10-2-5-15-6-3-10/h2-6,9,16,18,20H,7-8,10-15,17H2,1H3;2-6,9,12-14,16H,7-8,10-11H2,1H3;4,7-10,15H,2-3,5-6H2,1H3
InChIKeyIFAKWAWOOCEKHU-UHFFFAOYSA-N
XLogP4.58
TPSA257.75 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.31
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one?
The IUPAC name of 3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one (CID 158680232) is 3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one is Cn1c(OC2CCN(c3ccccc3C=O)CC2)nc(-c2ccncn2)cc1=O.Cn1c(OC2CCN(c3ccccc3CN3CCOCC3)CC2)nc(-c2ccncn2)cc1=O.Cn1c(OC2CCNCC2)nc(-c2ccncn2)cc1=O.
What is the InChIKey of 3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one?
The InChIKey is IFAKWAWOOCEKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3.C21H21N5O3.C14H17N5O2/c1-29-24(32)16-22(21-6-9-26-18-27-21)28-25(29)34-20-7-10-31(11-8-20)23-5-3-2-4-19(23)17-30-12-14-33-15-13-30;1-25-20(28)12-18(17-6-9-22-14-23-17)24-21(25)29-16-7-10-26(11-8-16)19-5-3-2-4-15(19)13-27;1-19-13(20)8-12(11-4-7-16-9-17-11)18-14(19)21-10-2-5-15-6-3-10/h2-6,9,16,18,20H,7-8,10-15,17H2,1H3;2-6,9,12-14,16H,7-8,10-11H2,1H3;4,7-10,15H,2-3,5-6H2,1H3.
What are the key properties of 3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one?
3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one has a molecular weight of 1141.31 g/mol, XLogP of 4.58, 14 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one;2-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]benzaldehyde;3-methyl-2-piperidin-4-yloxy-6-pyrimidin-4-ylpyrimidin-4-one is sourced from PubChem (CID 158680232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).