5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine

C12H19IN4O2S — CID 95804184

IUPAC5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine
SMILESCN(C)c1ncc(I)c([C@@H]2CCCCN2S(C)(=O)=O)n1
InChIInChI=1S/C12H19IN4O2S/c1-16(2)12-14-8-9(13)11(15-12)10-6-4-5-7-17(10)20(3,18)19/h8,10H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyHRBXQKWEEXKJRP-JTQLQIEISA-N
MW410.28 g/mol
LogP1.63
Rot. Bonds3

About 5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine

5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine (PubChem CID 95804184) has the molecular formula C12H19IN4O2S and a molecular weight of 410.28 g/mol. Its IUPAC name is 5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine
PubChem CID95804184
Molecular FormulaC12H19IN4O2S
Molecular Weight410.28 g/mol
Exact Mass410.03
IUPAC Name5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine
SMILESCN(C)c1ncc(I)c([C@@H]2CCCCN2S(C)(=O)=O)n1
InChIInChI=1S/C12H19IN4O2S/c1-16(2)12-14-8-9(13)11(15-12)10-6-4-5-7-17(10)20(3,18)19/h8,10H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyHRBXQKWEEXKJRP-JTQLQIEISA-N
XLogP1.63
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine (CID 95804184) is 5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine is CN(C)c1ncc(I)c([C@@H]2CCCCN2S(C)(=O)=O)n1.
What is the InChIKey of 5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine?
The InChIKey is HRBXQKWEEXKJRP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19IN4O2S/c1-16(2)12-14-8-9(13)11(15-12)10-6-4-5-7-17(10)20(3,18)19/h8,10H,4-7H2,1-3H3/t10-/m0/s1.
What are the key properties of 5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine?
5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine has a molecular weight of 410.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N,N-dimethyl-4-[(2S)-1-methylsulfonylpiperidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 95804184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).