5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine

C19H24BrFN4O2S — CID 130305012

IUPAC5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine
SMILESCc1nc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)ncc1Br
InChIInChI=1S/C19H24BrFN4O2S/c1-12(2)17-11-24(14-5-6-16(21)18(9-14)28(4,26)27)7-8-25(17)19-22-10-15(20)13(3)23-19/h5-6,9-10,12,17H,7-8,11H2,1-4H3/t17-/m0/s1
InChIKeyRKMWUDYBRYAWCA-KRWDZBQOSA-N
MW471.40 g/mol
LogP3.44
Rot. Bonds4

About 5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine

5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine (PubChem CID 130305012) has the molecular formula C19H24BrFN4O2S and a molecular weight of 471.40 g/mol. Its IUPAC name is 5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine
PubChem CID130305012
Molecular FormulaC19H24BrFN4O2S
Molecular Weight471.40 g/mol
Exact Mass470.08
IUPAC Name5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine
SMILESCc1nc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)ncc1Br
InChIInChI=1S/C19H24BrFN4O2S/c1-12(2)17-11-24(14-5-6-16(21)18(9-14)28(4,26)27)7-8-25(17)19-22-10-15(20)13(3)23-19/h5-6,9-10,12,17H,7-8,11H2,1-4H3/t17-/m0/s1
InChIKeyRKMWUDYBRYAWCA-KRWDZBQOSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 118883427
CID 118883427
5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 118883423
1-(4-(Methylsulfonyl)phenyl)-1''-(pyrimidin-2-yl)-4,4''-bipiperidine
CID 25012522
[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
CID 118883429
2-[4-(3-Methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 127049312
2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 127049313
(R)-5-chloro-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 130304943
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-5-((methylthio)methyl)-4-(trifluoromethyl)pyrimidine
CID 137554498
(R)-5-cyclopropyl-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 137554536
2-(2-Fluoro-2-methylpropyl)-4-(4-fluoro-3-(methylsulfonyl)phenyl)-1-(5-(trifluoromethyl)pyridin-2-yl)piperazine
CID 118872098
(R)-5-bromo-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 118883422
(R)-3-(3-isopropyl-4-(4-(trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)benzenesulfonamide
CID 118883441

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine?
The IUPAC name of 5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine (CID 130305012) is 5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine.
What is the SMILES notation for 5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine?
The canonical SMILES for 5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine is Cc1nc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)ncc1Br.
What is the InChIKey of 5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine?
The InChIKey is RKMWUDYBRYAWCA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24BrFN4O2S/c1-12(2)17-11-24(14-5-6-16(21)18(9-14)28(4,26)27)7-8-25(17)19-22-10-15(20)13(3)23-19/h5-6,9-10,12,17H,7-8,11H2,1-4H3/t17-/m0/s1.
What are the key properties of 5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine?
5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine has a molecular weight of 471.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine is sourced from PubChem (CID 130305012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).