(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one

C12H22N4O3S — CID 59386950

IUPAC(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(C2CCCN(S(C)(=O)=O)C2)N=C1N
InChIInChI=1S/C12H22N4O3S/c1-12(7-10(17)15(2)11(13)14-12)9-5-4-6-16(8-9)20(3,18)19/h9H,4-8H2,1-3H3,(H2,13,14)/t9?,12-/m0/s1
InChIKeyPTMCUOLODYSQEY-ACGXKRRESA-N
MW302.40 g/mol
LogP-0.41
Rot. Bonds2

About (6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one (PubChem CID 59386950) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one
PubChem CID59386950
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(C2CCCN(S(C)(=O)=O)C2)N=C1N
InChIInChI=1S/C12H22N4O3S/c1-12(7-10(17)15(2)11(13)14-12)9-5-4-6-16(8-9)20(3,18)19/h9H,4-8H2,1-3H3,(H2,13,14)/t9?,12-/m0/s1
InChIKeyPTMCUOLODYSQEY-ACGXKRRESA-N
XLogP-0.41
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one (CID 59386950) is (6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(C2CCCN(S(C)(=O)=O)C2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one?
The InChIKey is PTMCUOLODYSQEY-ACGXKRRESA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-12(7-10(17)15(2)11(13)14-12)9-5-4-6-16(8-9)20(3,18)19/h9H,4-8H2,1-3H3,(H2,13,14)/t9?,12-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one has a molecular weight of 302.40 g/mol, XLogP of -0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 59386950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).