3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

C19H31N3O3 — CID 126942401

IUPAC3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CC3(O)CCOCC3)CC2)cn1
InChIInChI=1S/C19H31N3O3/c1-15(2)17-11-18(23)22(14-20-17)12-16-3-7-21(8-4-16)13-19(24)5-9-25-10-6-19/h11,14-16,24H,3-10,12-13H2,1-2H3
InChIKeyGKYYMMNXHHEIHS-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.62
Rot. Bonds5

About 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 126942401) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
PubChem CID126942401
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CC3(O)CCOCC3)CC2)cn1
InChIInChI=1S/C19H31N3O3/c1-15(2)17-11-18(23)22(14-20-17)12-16-3-7-21(8-4-16)13-19(24)5-9-25-10-6-19/h11,14-16,24H,3-10,12-13H2,1-2H3
InChIKeyGKYYMMNXHHEIHS-UHFFFAOYSA-N
XLogP1.62
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (CID 126942401) is 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is CC(C)c1cc(=O)n(CC2CCN(CC3(O)CCOCC3)CC2)cn1.
What is the InChIKey of 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The InChIKey is GKYYMMNXHHEIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-15(2)17-11-18(23)22(14-20-17)12-16-3-7-21(8-4-16)13-19(24)5-9-25-10-6-19/h11,14-16,24H,3-10,12-13H2,1-2H3.
What are the key properties of 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 349.48 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 126942401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).