3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

C19H30N4O3 — CID 126941455

IUPAC3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCC(=O)N1CCC(O)(CN2CCC(Cn3cnc(C)c(C)c3=O)CC2)C1
InChIInChI=1S/C19H30N4O3/c1-14-15(2)20-13-23(18(14)25)10-17-4-7-21(8-5-17)11-19(26)6-9-22(12-19)16(3)24/h13,17,26H,4-12H2,1-3H3
InChIKeyHYZQMRJRZFQDIY-UHFFFAOYSA-N
MW362.47 g/mol
LogP0.56
Rot. Bonds4

About 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 126941455) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
PubChem CID126941455
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCC(=O)N1CCC(O)(CN2CCC(Cn3cnc(C)c(C)c3=O)CC2)C1
InChIInChI=1S/C19H30N4O3/c1-14-15(2)20-13-23(18(14)25)10-17-4-7-21(8-5-17)11-19(26)6-9-22(12-19)16(3)24/h13,17,26H,4-12H2,1-3H3
InChIKeyHYZQMRJRZFQDIY-UHFFFAOYSA-N
XLogP0.56
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (CID 126941455) is 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is CC(=O)N1CCC(O)(CN2CCC(Cn3cnc(C)c(C)c3=O)CC2)C1.
What is the InChIKey of 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is HYZQMRJRZFQDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-14-15(2)20-13-23(18(14)25)10-17-4-7-21(8-5-17)11-19(26)6-9-22(12-19)16(3)24/h13,17,26H,4-12H2,1-3H3.
What are the key properties of 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 362.47 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 126941455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).