3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one

C16H27N5O2 — CID 139414970

IUPAC3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
SMILESO=c1cc(NCCN2CCCC2)ncn1CC1(O)CCNCC1
InChIInChI=1S/C16H27N5O2/c22-15-11-14(18-7-10-20-8-1-2-9-20)19-13-21(15)12-16(23)3-5-17-6-4-16/h11,13,17-18,23H,1-10,12H2
InChIKeyMKGURMGAOGAZIG-UHFFFAOYSA-N
MW321.43 g/mol
LogP-0.13
Rot. Bonds6

About 3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one

3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one (PubChem CID 139414970) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
PubChem CID139414970
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
SMILESO=c1cc(NCCN2CCCC2)ncn1CC1(O)CCNCC1
InChIInChI=1S/C16H27N5O2/c22-15-11-14(18-7-10-20-8-1-2-9-20)19-13-21(15)12-16(23)3-5-17-6-4-16/h11,13,17-18,23H,1-10,12H2
InChIKeyMKGURMGAOGAZIG-UHFFFAOYSA-N
XLogP-0.13
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
The IUPAC name of 3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one (CID 139414970) is 3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one.
What is the SMILES notation for 3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
The canonical SMILES for 3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one is O=c1cc(NCCN2CCCC2)ncn1CC1(O)CCNCC1.
What is the InChIKey of 3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
The InChIKey is MKGURMGAOGAZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c22-15-11-14(18-7-10-20-8-1-2-9-20)19-13-21(15)12-16(23)3-5-17-6-4-16/h11,13,17-18,23H,1-10,12H2.
What are the key properties of 3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one has a molecular weight of 321.43 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one is sourced from PubChem (CID 139414970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).