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

C24H33N3O5 — CID 118713496

IUPACtert-butyl 2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(=O)n(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O
InChIInChI=1S/C24H33N3O5/c1-24(2,3)32-23(30)26-16-12-21(28)27(22(26)29)18-19-8-10-20(11-9-19)31-17-7-15-25-13-5-4-6-14-25/h8-12,16H,4-7,13-15,17-18H2,1-3H3
InChIKeyBYIXFUIEUCFOGD-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.10
Rot. Bonds7

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

tert-butyl 2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate (PubChem CID 118713496) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is tert-butyl 2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate
PubChem CID118713496
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Nametert-butyl 2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(=O)n(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O
InChIInChI=1S/C24H33N3O5/c1-24(2,3)32-23(30)26-16-12-21(28)27(22(26)29)18-19-8-10-20(11-9-19)31-17-7-15-25-13-5-4-6-14-25/h8-12,16H,4-7,13-15,17-18H2,1-3H3
InChIKeyBYIXFUIEUCFOGD-UHFFFAOYSA-N
XLogP3.10
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.10
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 2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate (CID 118713496) is tert-butyl 2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate is CC(C)(C)OC(=O)n1ccc(=O)n(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O.
What is the InChIKey of tert-butyl 2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate?
The InChIKey is BYIXFUIEUCFOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-24(2,3)32-23(30)26-16-12-21(28)27(22(26)29)18-19-8-10-20(11-9-19)31-17-7-15-25-13-5-4-6-14-25/h8-12,16H,4-7,13-15,17-18H2,1-3H3.
What are the key properties of tert-butyl 2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate?
tert-butyl 2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-1-carboxylate is sourced from PubChem (CID 118713496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).