tert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate

C23H28ClN5O4 — CID 135335164

IUPACtert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3n2)cc1Cl
InChIInChI=1S/C23H28ClN5O4/c1-23(2,3)33-22(30)28-10-8-27(9-11-28)20-6-7-29-14-17(25-21(29)26-20)15-12-16(24)19(32-5)13-18(15)31-4/h6-7,12-14H,8-11H2,1-5H3
InChIKeyHOTPUWCSHVCXMK-UHFFFAOYSA-N
MW473.96 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 135335164) has the molecular formula C23H28ClN5O4 and a molecular weight of 473.96 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate
PubChem CID135335164
Molecular FormulaC23H28ClN5O4
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC Nametert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3n2)cc1Cl
InChIInChI=1S/C23H28ClN5O4/c1-23(2,3)33-22(30)28-10-8-27(9-11-28)20-6-7-29-14-17(25-21(29)26-20)15-12-16(24)19(32-5)13-18(15)31-4/h6-7,12-14H,8-11H2,1-5H3
InChIKeyHOTPUWCSHVCXMK-UHFFFAOYSA-N
XLogP4.12
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate (CID 135335164) is tert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate is COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3n2)cc1Cl.
What is the InChIKey of tert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The InChIKey is HOTPUWCSHVCXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O4/c1-23(2,3)33-22(30)28-10-8-27(9-11-28)20-6-7-29-14-17(25-21(29)26-20)15-12-16(24)19(32-5)13-18(15)31-4/h6-7,12-14H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 473.96 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 135335164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).