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

C19H24ClFN4O2S — CID 130305007

IUPAC4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine
SMILESCc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1Cl
InChIInChI=1S/C19H24ClFN4O2S/c1-12(2)16-11-24(14-5-6-15(21)17(9-14)28(4,26)27)7-8-25(16)19-22-10-13(3)18(20)23-19/h5-6,9-10,12,16H,7-8,11H2,1-4H3/t16-/m0/s1
InChIKeyUJXGWWUEAHNBKO-INIZCTEOSA-N
MW426.95 g/mol
LogP3.33
Rot. Bonds4

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

4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine (PubChem CID 130305007) has the molecular formula C19H24ClFN4O2S and a molecular weight of 426.95 g/mol. Its IUPAC name is 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine
PubChem CID130305007
Molecular FormulaC19H24ClFN4O2S
Molecular Weight426.95 g/mol
Exact Mass426.13
IUPAC Name4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine
SMILESCc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1Cl
InChIInChI=1S/C19H24ClFN4O2S/c1-12(2)16-11-24(14-5-6-15(21)17(9-14)28(4,26)27)7-8-25(16)19-22-10-13(3)18(20)23-19/h5-6,9-10,12,16H,7-8,11H2,1-4H3/t16-/m0/s1
InChIKeyUJXGWWUEAHNBKO-INIZCTEOSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine?
The IUPAC name of 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine (CID 130305007) is 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine.
What is the SMILES notation for 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine?
The canonical SMILES for 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine is Cc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1Cl.
What is the InChIKey of 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine?
The InChIKey is UJXGWWUEAHNBKO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24ClFN4O2S/c1-12(2)16-11-24(14-5-6-15(21)17(9-14)28(4,26)27)7-8-25(16)19-22-10-13(3)18(20)23-19/h5-6,9-10,12,16H,7-8,11H2,1-4H3/t16-/m0/s1.
What are the key properties of 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine?
4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine has a molecular weight of 426.95 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine is sourced from PubChem (CID 130305007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).