2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

C18H22N4O — CID 16670178

IUPAC2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCC(c2ncncc2-c2ccncc2)C1
InChIInChI=1S/C18H22N4O/c1-13(2)18(23)22-9-3-4-15(11-22)17-16(10-20-12-21-17)14-5-7-19-8-6-14/h5-8,10,12-13,15H,3-4,9,11H2,1-2H3
InChIKeyCSALEZGGAYSINQ-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.90
Rot. Bonds3

About 2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one (PubChem CID 16670178) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
PubChem CID16670178
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCC(c2ncncc2-c2ccncc2)C1
InChIInChI=1S/C18H22N4O/c1-13(2)18(23)22-9-3-4-15(11-22)17-16(10-20-12-21-17)14-5-7-19-8-6-14/h5-8,10,12-13,15H,3-4,9,11H2,1-2H3
InChIKeyCSALEZGGAYSINQ-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one (CID 16670178) is 2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCCC(c2ncncc2-c2ccncc2)C1.
What is the InChIKey of 2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The InChIKey is CSALEZGGAYSINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13(2)18(23)22-9-3-4-15(11-22)17-16(10-20-12-21-17)14-5-7-19-8-6-14/h5-8,10,12-13,15H,3-4,9,11H2,1-2H3.
What are the key properties of 2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 16670178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).