tert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid

C17H26N4O4 — CID 89077796

IUPACtert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid
SMILESCOc1cc(C=O)nc(N2CCC(CN(C(=O)O)C(C)(C)C)CC2)n1
InChIInChI=1S/C17H26N4O4/c1-17(2,3)21(16(23)24)10-12-5-7-20(8-6-12)15-18-13(11-22)9-14(19-15)25-4/h9,11-12H,5-8,10H2,1-4H3,(H,23,24)
InChIKeyXMBPXOAIPJLHMO-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.29
Rot. Bonds5

About tert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid

tert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid (PubChem CID 89077796) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid
PubChem CID89077796
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Nametert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid
SMILESCOc1cc(C=O)nc(N2CCC(CN(C(=O)O)C(C)(C)C)CC2)n1
InChIInChI=1S/C17H26N4O4/c1-17(2,3)21(16(23)24)10-12-5-7-20(8-6-12)15-18-13(11-22)9-14(19-15)25-4/h9,11-12H,5-8,10H2,1-4H3,(H,23,24)
InChIKeyXMBPXOAIPJLHMO-UHFFFAOYSA-N
XLogP2.29
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid (CID 89077796) is tert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid is COc1cc(C=O)nc(N2CCC(CN(C(=O)O)C(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid?
The InChIKey is XMBPXOAIPJLHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-17(2,3)21(16(23)24)10-12-5-7-20(8-6-12)15-18-13(11-22)9-14(19-15)25-4/h9,11-12H,5-8,10H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid?
tert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid has a molecular weight of 350.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamic acid is sourced from PubChem (CID 89077796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).