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

C22H30ClFN4O2S — CID 130304943

IUPAC4-tert-butyl-5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(Cl)c(C(C)(C)C)n1
InChIInChI=1S/C22H30ClFN4O2S/c1-14(2)18-13-27(15-7-8-17(24)19(11-15)31(6,29)30)9-10-28(18)21-25-12-16(23)20(26-21)22(3,4)5/h7-8,11-12,14,18H,9-10,13H2,1-6H3/t18-/m0/s1
InChIKeyVTSLTFRMYLXJLX-SFHVURJKSA-N
MW469.03 g/mol
LogP4.32
Rot. Bonds4

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

4-tert-butyl-5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine (PubChem CID 130304943) has the molecular formula C22H30ClFN4O2S and a molecular weight of 469.03 g/mol. Its IUPAC name is 4-tert-butyl-5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine
PubChem CID130304943
Molecular FormulaC22H30ClFN4O2S
Molecular Weight469.03 g/mol
Exact Mass468.18
IUPAC Name4-tert-butyl-5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(Cl)c(C(C)(C)C)n1
InChIInChI=1S/C22H30ClFN4O2S/c1-14(2)18-13-27(15-7-8-17(24)19(11-15)31(6,29)30)9-10-28(18)21-25-12-16(23)20(26-21)22(3,4)5/h7-8,11-12,14,18H,9-10,13H2,1-6H3/t18-/m0/s1
InChIKeyVTSLTFRMYLXJLX-SFHVURJKSA-N
XLogP4.32
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-tert-butyl-5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine (CID 130304943) is 4-tert-butyl-5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-tert-butyl-5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-tert-butyl-5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine is CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(Cl)c(C(C)(C)C)n1.
What is the InChIKey of 4-tert-butyl-5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine?
The InChIKey is VTSLTFRMYLXJLX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30ClFN4O2S/c1-14(2)18-13-27(15-7-8-17(24)19(11-15)31(6,29)30)9-10-28(18)21-25-12-16(23)20(26-21)22(3,4)5/h7-8,11-12,14,18H,9-10,13H2,1-6H3/t18-/m0/s1.
What are the key properties of 4-tert-butyl-5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine?
4-tert-butyl-5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine has a molecular weight of 469.03 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 130304943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).