tert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate

C26H37N3O5 — CID 118713498

IUPACtert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate
SMILESCc1c(C)n(C(=O)OC(C)(C)C)c(=O)n(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O
InChIInChI=1S/C26H37N3O5/c1-19-20(2)29(25(32)34-26(3,4)5)24(31)28(23(19)30)18-21-10-12-22(13-11-21)33-17-9-16-27-14-7-6-8-15-27/h10-13H,6-9,14-18H2,1-5H3
InChIKeyHZRZDIYGEYWMJT-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.71
Rot. Bonds7

About tert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate

tert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate (PubChem CID 118713498) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate
PubChem CID118713498
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Nametert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate
SMILESCc1c(C)n(C(=O)OC(C)(C)C)c(=O)n(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O
InChIInChI=1S/C26H37N3O5/c1-19-20(2)29(25(32)34-26(3,4)5)24(31)28(23(19)30)18-21-10-12-22(13-11-21)33-17-9-16-27-14-7-6-8-15-27/h10-13H,6-9,14-18H2,1-5H3
InChIKeyHZRZDIYGEYWMJT-UHFFFAOYSA-N
XLogP3.71
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate (CID 118713498) is tert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate is Cc1c(C)n(C(=O)OC(C)(C)C)c(=O)n(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O.
What is the InChIKey of tert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate?
The InChIKey is HZRZDIYGEYWMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-19-20(2)29(25(32)34-26(3,4)5)24(31)28(23(19)30)18-21-10-12-22(13-11-21)33-17-9-16-27-14-7-6-8-15-27/h10-13H,6-9,14-18H2,1-5H3.
What are the key properties of tert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate?
tert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,6-dimethyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate is sourced from PubChem (CID 118713498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).