5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one

C21H30N4O4 — CID 126940650

IUPAC5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1cncn(CC2CCN(C(=O)C3CC(=O)N(C4CCOCC4)C3)CC2)c1=O
InChIInChI=1S/C21H30N4O4/c1-15-11-22-14-24(20(15)27)12-16-2-6-23(7-3-16)21(28)17-10-19(26)25(13-17)18-4-8-29-9-5-18/h11,14,16-18H,2-10,12-13H2,1H3
InChIKeyDXEADWHSXWHHDI-UHFFFAOYSA-N
MW402.50 g/mol
LogP0.82
Rot. Bonds4

About 5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one

5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126940650) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126940650
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1cncn(CC2CCN(C(=O)C3CC(=O)N(C4CCOCC4)C3)CC2)c1=O
InChIInChI=1S/C21H30N4O4/c1-15-11-22-14-24(20(15)27)12-16-2-6-23(7-3-16)21(28)17-10-19(26)25(13-17)18-4-8-29-9-5-18/h11,14,16-18H,2-10,12-13H2,1H3
InChIKeyDXEADWHSXWHHDI-UHFFFAOYSA-N
XLogP0.82
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126940650) is 5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one is Cc1cncn(CC2CCN(C(=O)C3CC(=O)N(C4CCOCC4)C3)CC2)c1=O.
What is the InChIKey of 5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is DXEADWHSXWHHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-15-11-22-14-24(20(15)27)12-16-2-6-23(7-3-16)21(28)17-10-19(26)25(13-17)18-4-8-29-9-5-18/h11,14,16-18H,2-10,12-13H2,1H3.
What are the key properties of 5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one?
5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 402.50 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126940650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).