tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate

C21H27N3O3 — CID 165142189

IUPACtert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cnc(-c3ccccc3)cc2=O)CC1
InChIInChI=1S/C21H27N3O3/c1-21(2,3)27-20(26)23-11-9-16(10-12-23)14-24-15-22-18(13-19(24)25)17-7-5-4-6-8-17/h4-8,13,15-16H,9-12,14H2,1-3H3
InChIKeyIHVHNOYLFKICJE-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 165142189) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
PubChem CID165142189
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nametert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cnc(-c3ccccc3)cc2=O)CC1
InChIInChI=1S/C21H27N3O3/c1-21(2,3)27-20(26)23-11-9-16(10-12-23)14-24-15-22-18(13-19(24)25)17-7-5-4-6-8-17/h4-8,13,15-16H,9-12,14H2,1-3H3
InChIKeyIHVHNOYLFKICJE-UHFFFAOYSA-N
XLogP3.56
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]piperidine-1-carboxylate
CID 165142044
tert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 169043353
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
tert-butyl 3-[(6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 21090321
tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 139347127
6-phenyl-3-[[1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 165142283
tert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 170560965
3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126942974
tert-butyl (4R)-3,3-dimethyl-4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]piperidine-1-carboxylate
CID 167460415
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 167460228
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate (CID 165142189) is tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cnc(-c3ccccc3)cc2=O)CC1.
What is the InChIKey of tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is IHVHNOYLFKICJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-21(2,3)27-20(26)23-11-9-16(10-12-23)14-24-15-22-18(13-19(24)25)17-7-5-4-6-8-17/h4-8,13,15-16H,9-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 165142189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).