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

C18H29N3O3 — CID 126941454

IUPAC3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2CCN(CC3(O)CCOCC3)CC2)c(=O)c1C
InChIInChI=1S/C18H29N3O3/c1-14-15(2)19-13-21(17(14)22)11-16-3-7-20(8-4-16)12-18(23)5-9-24-10-6-18/h13,16,23H,3-12H2,1-2H3
InChIKeyAFXQHLFAOFQCPQ-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.11
Rot. Bonds4

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

3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 126941454) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
PubChem CID126941454
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2CCN(CC3(O)CCOCC3)CC2)c(=O)c1C
InChIInChI=1S/C18H29N3O3/c1-14-15(2)19-13-21(17(14)22)11-16-3-7-20(8-4-16)12-18(23)5-9-24-10-6-18/h13,16,23H,3-12H2,1-2H3
InChIKeyAFXQHLFAOFQCPQ-UHFFFAOYSA-N
XLogP1.11
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.11
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]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (CID 126941454) is 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CC2CCN(CC3(O)CCOCC3)CC2)c(=O)c1C.
What is the InChIKey of 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is AFXQHLFAOFQCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-14-15(2)19-13-21(17(14)22)11-16-3-7-20(8-4-16)12-18(23)5-9-24-10-6-18/h13,16,23H,3-12H2,1-2H3.
What are the key properties of 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 335.45 g/mol, XLogP of 1.11, 4 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]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 126941454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).