tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

C23H31FN4O5S — CID 58190325

IUPACtert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIInChI=1S/C23H31FN4O5S/c1-16-13-27(22(29)33-23(2,3)4)8-9-28(16)21-25-11-19(12-26-21)32-14-18-7-6-17(10-20(18)24)15-34(5,30)31/h6-7,10-12,16H,8-9,13-15H2,1-5H3/t16-/m1/s1
InChIKeyYQNMRWRSPNFLHV-MRXNPFEDSA-N
MW494.59 g/mol
LogP3.18
Rot. Bonds6

About tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 58190325) has the molecular formula C23H31FN4O5S and a molecular weight of 494.59 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID58190325
Molecular FormulaC23H31FN4O5S
Molecular Weight494.59 g/mol
Exact Mass494.20
IUPAC Nametert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIInChI=1S/C23H31FN4O5S/c1-16-13-27(22(29)33-23(2,3)4)8-9-28(16)21-25-11-19(12-26-21)32-14-18-7-6-17(10-20(18)24)15-34(5,30)31/h6-7,10-12,16H,8-9,13-15H2,1-5H3/t16-/m1/s1
InChIKeyYQNMRWRSPNFLHV-MRXNPFEDSA-N
XLogP3.18
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 67037362
[3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 58190330
4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid
CID 123521757
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190343
tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 167093684
tert-butyl (3S)-4-(5-chloro-4-methylsulfonylpyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 163367790
[3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190365
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601
4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate
CID 69142570
4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] 2,6-dimethylpiperazine-1,4-dicarboxylate
CID 69142572

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (CID 58190325) is tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1.
What is the InChIKey of tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is YQNMRWRSPNFLHV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31FN4O5S/c1-16-13-27(22(29)33-23(2,3)4)8-9-28(16)21-25-11-19(12-26-21)32-14-18-7-6-17(10-20(18)24)15-34(5,30)31/h6-7,10-12,16H,8-9,13-15H2,1-5H3/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58190325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).