2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one

C12H16ClN3O2 — CID 169021906

IUPAC2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one
SMILESCC(=O)N1CC(c2nc(Cl)cc(=O)[nH]2)CC[C@@H]1C
InChIInChI=1S/C12H16ClN3O2/c1-7-3-4-9(6-16(7)8(2)17)12-14-10(13)5-11(18)15-12/h5,7,9H,3-4,6H2,1-2H3,(H,14,15,18)/t7-,9?/m0/s1
InChIKeyUVNXJFFFHKZZNH-JAVCKPHESA-N
MW269.73 g/mol
LogP1.54
Rot. Bonds1

About 2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one

2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one (PubChem CID 169021906) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one
PubChem CID169021906
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one
SMILESCC(=O)N1CC(c2nc(Cl)cc(=O)[nH]2)CC[C@@H]1C
InChIInChI=1S/C12H16ClN3O2/c1-7-3-4-9(6-16(7)8(2)17)12-14-10(13)5-11(18)15-12/h5,7,9H,3-4,6H2,1-2H3,(H,14,15,18)/t7-,9?/m0/s1
InChIKeyUVNXJFFFHKZZNH-JAVCKPHESA-N
XLogP1.54
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one (CID 169021906) is 2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one is CC(=O)N1CC(c2nc(Cl)cc(=O)[nH]2)CC[C@@H]1C.
What is the InChIKey of 2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one?
The InChIKey is UVNXJFFFHKZZNH-JAVCKPHESA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-7-3-4-9(6-16(7)8(2)17)12-14-10(13)5-11(18)15-12/h5,7,9H,3-4,6H2,1-2H3,(H,14,15,18)/t7-,9?/m0/s1.
What are the key properties of 2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one?
2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one has a molecular weight of 269.73 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-1-acetyl-6-methylpiperidin-3-yl]-4-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 169021906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).