1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

C18H22N4O — CID 95797433

IUPAC1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2nc(C)ncc2-c2ccncc2)CC1
InChIInChI=1S/C18H22N4O/c1-3-17(23)22-10-6-15(7-11-22)18-16(12-20-13(2)21-18)14-4-8-19-9-5-14/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3
InChIKeyYBSHWCDLJYXFIK-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.96
Rot. Bonds3

About 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one (PubChem CID 95797433) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
PubChem CID95797433
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2nc(C)ncc2-c2ccncc2)CC1
InChIInChI=1S/C18H22N4O/c1-3-17(23)22-10-6-15(7-11-22)18-16(12-20-13(2)21-18)14-4-8-19-9-5-14/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3
InChIKeyYBSHWCDLJYXFIK-UHFFFAOYSA-N
XLogP2.96
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one (CID 95797433) is 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(c2nc(C)ncc2-c2ccncc2)CC1.
What is the InChIKey of 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The InChIKey is YBSHWCDLJYXFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-3-17(23)22-10-6-15(7-11-22)18-16(12-20-13(2)21-18)14-4-8-19-9-5-14/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3.
What are the key properties of 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95797433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).