1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one

C18H28N4O3 — CID 167920713

IUPAC1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one
SMILESCc1ccnc(NCC(C(=O)N2CCC(O)CC2)C2CCOCC2)n1
InChIInChI=1S/C18H28N4O3/c1-13-2-7-19-18(21-13)20-12-16(14-5-10-25-11-6-14)17(24)22-8-3-15(23)4-9-22/h2,7,14-16,23H,3-6,8-12H2,1H3,(H,19,20,21)
InChIKeyKFYSNECJRUVHQE-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.22
Rot. Bonds5

About 1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one

1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one (PubChem CID 167920713) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one
PubChem CID167920713
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one
SMILESCc1ccnc(NCC(C(=O)N2CCC(O)CC2)C2CCOCC2)n1
InChIInChI=1S/C18H28N4O3/c1-13-2-7-19-18(21-13)20-12-16(14-5-10-25-11-6-14)17(24)22-8-3-15(23)4-9-22/h2,7,14-16,23H,3-6,8-12H2,1H3,(H,19,20,21)
InChIKeyKFYSNECJRUVHQE-UHFFFAOYSA-N
XLogP1.22
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one?
The IUPAC name of 1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one (CID 167920713) is 1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one.
What is the SMILES notation for 1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one?
The canonical SMILES for 1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one is Cc1ccnc(NCC(C(=O)N2CCC(O)CC2)C2CCOCC2)n1.
What is the InChIKey of 1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one?
The InChIKey is KFYSNECJRUVHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13-2-7-19-18(21-13)20-12-16(14-5-10-25-11-6-14)17(24)22-8-3-15(23)4-9-22/h2,7,14-16,23H,3-6,8-12H2,1H3,(H,19,20,21).
What are the key properties of 1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one?
1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one has a molecular weight of 348.45 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxypiperidin-1-yl)-3-[(4-methylpyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one is sourced from PubChem (CID 167920713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).