tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

C21H26BrFN4O3 — CID 67037362

IUPACtert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(Br)cc2F)cn1
InChIInChI=1S/C21H26BrFN4O3/c1-14-12-26(20(28)30-21(2,3)4)7-8-27(14)19-24-10-17(11-25-19)29-13-15-5-6-16(22)9-18(15)23/h5-6,9-11,14H,7-8,12-13H2,1-4H3
InChIKeyLVUNAHKKCSASNR-UHFFFAOYSA-N
MW481.37 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 67037362) has the molecular formula C21H26BrFN4O3 and a molecular weight of 481.37 g/mol. Its IUPAC name is tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID67037362
Molecular FormulaC21H26BrFN4O3
Molecular Weight481.37 g/mol
Exact Mass480.12
IUPAC Nametert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(Br)cc2F)cn1
InChIInChI=1S/C21H26BrFN4O3/c1-14-12-26(20(28)30-21(2,3)4)7-8-27(14)19-24-10-17(11-25-19)29-13-15-5-6-16(22)9-18(15)23/h5-6,9-11,14H,7-8,12-13H2,1-4H3
InChIKeyLVUNAHKKCSASNR-UHFFFAOYSA-N
XLogP4.40
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 58190325
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid
CID 123521757
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 167093684
tert-butyl (3R)-4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452549
tert-butyl 4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452547
[3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 58190330
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl (3S)-4-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168510183
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 175880557
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (CID 67037362) is tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(Br)cc2F)cn1.
What is the InChIKey of tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is LVUNAHKKCSASNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN4O3/c1-14-12-26(20(28)30-21(2,3)4)7-8-27(14)19-24-10-17(11-25-19)29-13-15-5-6-16(22)9-18(15)23/h5-6,9-11,14H,7-8,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 481.37 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67037362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).