tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate

C22H28BrN3O4 — CID 21090320

IUPACtert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cn2cnc(OCc3ccccc3)c(Br)c2=O)C1
InChIInChI=1S/C22H28BrN3O4/c1-22(2,3)30-21(28)25-11-7-10-17(12-25)13-26-15-24-19(18(23)20(26)27)29-14-16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3
InChIKeyXJHVDAVORRPTPQ-UHFFFAOYSA-N
MW478.39 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate

tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 21090320) has the molecular formula C22H28BrN3O4 and a molecular weight of 478.39 g/mol. Its IUPAC name is tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate
PubChem CID21090320
Molecular FormulaC22H28BrN3O4
Molecular Weight478.39 g/mol
Exact Mass477.13
IUPAC Nametert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cn2cnc(OCc3ccccc3)c(Br)c2=O)C1
InChIInChI=1S/C22H28BrN3O4/c1-22(2,3)30-21(28)25-11-7-10-17(12-25)13-26-15-24-19(18(23)20(26)27)29-14-16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3
InChIKeyXJHVDAVORRPTPQ-UHFFFAOYSA-N
XLogP4.23
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid
CID 174525193
tert-butyl 3-[(6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 21090321
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate
CID 170629775
tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate
CID 171919483
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773
tert-butyl (3R)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate
CID 97172459
tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate
CID 97172458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate (CID 21090320) is tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cn2cnc(OCc3ccccc3)c(Br)c2=O)C1.
What is the InChIKey of tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is XJHVDAVORRPTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O4/c1-22(2,3)30-21(28)25-11-7-10-17(12-25)13-26-15-24-19(18(23)20(26)27)29-14-16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3.
What are the key properties of tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 478.39 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 21090320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).