4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

C22H24FN5O2S — CID 58521629

IUPAC4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESC[C@H](Cc1nc(Cc2cnccn2)cc(N2CCS(=O)(=O)CC2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O2S/c1-16(17-2-4-18(23)5-3-17)12-21-26-19(13-20-15-24-6-7-25-20)14-22(27-21)28-8-10-31(29,30)11-9-28/h2-7,14-16H,8-13H2,1H3/t16-/m1/s1
InChIKeyRJHRDWARIZNXPG-MRXNPFEDSA-N
MW441.53 g/mol
LogP2.58
Rot. Bonds6

About 4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 58521629) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID58521629
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESC[C@H](Cc1nc(Cc2cnccn2)cc(N2CCS(=O)(=O)CC2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O2S/c1-16(17-2-4-18(23)5-3-17)12-21-26-19(13-20-15-24-6-7-25-20)14-22(27-21)28-8-10-31(29,30)11-9-28/h2-7,14-16H,8-13H2,1H3/t16-/m1/s1
InChIKeyRJHRDWARIZNXPG-MRXNPFEDSA-N
XLogP2.58
TPSA88.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide (CID 58521629) is 4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide is C[C@H](Cc1nc(Cc2cnccn2)cc(N2CCS(=O)(=O)CC2)n1)c1ccc(F)cc1.
What is the InChIKey of 4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is RJHRDWARIZNXPG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-16(17-2-4-18(23)5-3-17)12-21-26-19(13-20-15-24-6-7-25-20)14-22(27-21)28-8-10-31(29,30)11-9-28/h2-7,14-16H,8-13H2,1H3/t16-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 441.53 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 58521629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).