tert-butyl 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate

C26H34ClN5O3 — CID 118631689

IUPACtert-butyl 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCCCCCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C26H34ClN5O3/c1-5-6-7-12-31-22(29-13-15-30(16-14-29)25(34)35-26(2,3)4)17-23(33)32-18-21(28-24(31)32)19-8-10-20(27)11-9-19/h8-11,17-18H,5-7,12-16H2,1-4H3
InChIKeyMRFIPNGUWPCGJR-UHFFFAOYSA-N
MW500.04 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 118631689) has the molecular formula C26H34ClN5O3 and a molecular weight of 500.04 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate
PubChem CID118631689
Molecular FormulaC26H34ClN5O3
Molecular Weight500.04 g/mol
Exact Mass499.24
IUPAC Nametert-butyl 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCCCCCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C26H34ClN5O3/c1-5-6-7-12-31-22(29-13-15-30(16-14-29)25(34)35-26(2,3)4)17-23(33)32-18-21(28-24(31)32)19-8-10-20(27)11-9-19/h8-11,17-18H,5-7,12-16H2,1-4H3
InChIKeyMRFIPNGUWPCGJR-UHFFFAOYSA-N
XLogP5.06
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate (CID 118631689) is tert-butyl 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate is CCCCCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of tert-butyl 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The InChIKey is MRFIPNGUWPCGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O3/c1-5-6-7-12-31-22(29-13-15-30(16-14-29)25(34)35-26(2,3)4)17-23(33)32-18-21(28-24(31)32)19-8-10-20(27)11-9-19/h8-11,17-18H,5-7,12-16H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 500.04 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118631689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).