tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate

C26H37N3O5 — CID 137150323

IUPACtert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(CC2CCN(OC(C)(C)C)CC2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C26H37N3O5/c1-25(2,3)33-24(31)21-22(32-17-19-10-8-7-9-11-19)23(30)28-20(27-21)16-18-12-14-29(15-13-18)34-26(4,5)6/h7-11,18H,12-17H2,1-6H3,(H,27,28,30)
InChIKeyJAWCJUYELZGMKM-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.29
Rot. Bonds7

About tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate

tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate (PubChem CID 137150323) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
PubChem CID137150323
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Nametert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(CC2CCN(OC(C)(C)C)CC2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C26H37N3O5/c1-25(2,3)33-24(31)21-22(32-17-19-10-8-7-9-11-19)23(30)28-20(27-21)16-18-12-14-29(15-13-18)34-26(4,5)6/h7-11,18H,12-17H2,1-6H3,(H,27,28,30)
InChIKeyJAWCJUYELZGMKM-UHFFFAOYSA-N
XLogP4.29
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate (CID 137150323) is tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate is CC(C)(C)OC(=O)c1nc(CC2CCN(OC(C)(C)C)CC2)[nH]c(=O)c1OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The InChIKey is JAWCJUYELZGMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-25(2,3)33-24(31)21-22(32-17-19-10-8-7-9-11-19)23(30)28-20(27-21)16-18-12-14-29(15-13-18)34-26(4,5)6/h7-11,18H,12-17H2,1-6H3,(H,27,28,30).
What are the key properties of tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 137150323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).