6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one

C16H22N6O2 — CID 126888130

IUPAC6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one
SMILESCOc1cc(NC2CCN(Cc3cc(=O)n(C)cn3)CC2)ncn1
InChIInChI=1S/C16H22N6O2/c1-21-11-19-13(7-16(21)23)9-22-5-3-12(4-6-22)20-14-8-15(24-2)18-10-17-14/h7-8,10-12H,3-6,9H2,1-2H3,(H,17,18,20)
InChIKeyPYKZHQAFISKIMP-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.66
Rot. Bonds5

About 6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one

6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one (PubChem CID 126888130) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one
PubChem CID126888130
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one
SMILESCOc1cc(NC2CCN(Cc3cc(=O)n(C)cn3)CC2)ncn1
InChIInChI=1S/C16H22N6O2/c1-21-11-19-13(7-16(21)23)9-22-5-3-12(4-6-22)20-14-8-15(24-2)18-10-17-14/h7-8,10-12H,3-6,9H2,1-2H3,(H,17,18,20)
InChIKeyPYKZHQAFISKIMP-UHFFFAOYSA-N
XLogP0.66
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one (CID 126888130) is 6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one is COc1cc(NC2CCN(Cc3cc(=O)n(C)cn3)CC2)ncn1.
What is the InChIKey of 6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one?
The InChIKey is PYKZHQAFISKIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-21-11-19-13(7-16(21)23)9-22-5-3-12(4-6-22)20-14-8-15(24-2)18-10-17-14/h7-8,10-12H,3-6,9H2,1-2H3,(H,17,18,20).
What are the key properties of 6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one?
6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one has a molecular weight of 330.39 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 126888130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).