tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate

C23H30N4O4 — CID 25103232

IUPACtert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(=O)Nc1ccc(-c2cnc(OCC3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1
InChIInChI=1S/C23H30N4O4/c1-16(28)26-20-7-5-18(6-8-20)19-13-24-21(25-14-19)30-15-17-9-11-27(12-10-17)22(29)31-23(2,3)4/h5-8,13-14,17H,9-12,15H2,1-4H3,(H,26,28)
InChIKeyWLWHGUCDWRDLSR-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.13
Rot. Bonds5

About tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 25103232) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID25103232
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Nametert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(=O)Nc1ccc(-c2cnc(OCC3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1
InChIInChI=1S/C23H30N4O4/c1-16(28)26-20-7-5-18(6-8-20)19-13-24-21(25-14-19)30-15-17-9-11-27(12-10-17)22(29)31-23(2,3)4/h5-8,13-14,17H,9-12,15H2,1-4H3,(H,26,28)
InChIKeyWLWHGUCDWRDLSR-UHFFFAOYSA-N
XLogP4.13
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69050390
tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857
tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 66927954
tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171281
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135
tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate
CID 175160801
tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
CID 44610578
CID 163539219
CID 163539219
tert-butyl 4-[[4-(methylcarbamoylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989028
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate (CID 25103232) is tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate is CC(=O)Nc1ccc(-c2cnc(OCC3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1.
What is the InChIKey of tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is WLWHGUCDWRDLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-16(28)26-20-7-5-18(6-8-20)19-13-24-21(25-14-19)30-15-17-9-11-27(12-10-17)22(29)31-23(2,3)4/h5-8,13-14,17H,9-12,15H2,1-4H3,(H,26,28).
What are the key properties of tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 25103232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).