6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

C20H33N3O3 — CID 126944641

IUPAC6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(CC3(O)CCOCC3)CC2)cn1
InChIInChI=1S/C20H33N3O3/c1-19(2,3)17-12-18(24)23(15-21-17)13-16-4-8-22(9-5-16)14-20(25)6-10-26-11-7-20/h12,15-16,25H,4-11,13-14H2,1-3H3
InChIKeyGMLGGLLKEIPNCT-UHFFFAOYSA-N
MW363.50 g/mol
LogP1.79
Rot. Bonds4

About 6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944641) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944641
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(CC3(O)CCOCC3)CC2)cn1
InChIInChI=1S/C20H33N3O3/c1-19(2,3)17-12-18(24)23(15-21-17)13-16-4-8-22(9-5-16)14-20(25)6-10-26-11-7-20/h12,15-16,25H,4-11,13-14H2,1-3H3
InChIKeyGMLGGLLKEIPNCT-UHFFFAOYSA-N
XLogP1.79
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944641) is 6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is CC(C)(C)c1cc(=O)n(CC2CCN(CC3(O)CCOCC3)CC2)cn1.
What is the InChIKey of 6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is GMLGGLLKEIPNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-19(2,3)17-12-18(24)23(15-21-17)13-16-4-8-22(9-5-16)14-20(25)6-10-26-11-7-20/h12,15-16,25H,4-11,13-14H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 363.50 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).