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

C20H22ClN5O4 — CID 135335031

IUPACmethyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1
InChIInChI=1S/C20H22ClN5O4/c1-28-16-11-17(29-2)14(21)10-13(16)15-12-26-5-4-18(23-19(26)22-15)24-6-8-25(9-7-24)20(27)30-3/h4-5,10-12H,6-9H2,1-3H3
InChIKeyPPKAKRIKTKROMJ-UHFFFAOYSA-N
MW431.88 g/mol
LogP2.96
Rot. Bonds4

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

methyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 135335031) has the molecular formula C20H22ClN5O4 and a molecular weight of 431.88 g/mol. Its IUPAC name is methyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate
PubChem CID135335031
Molecular FormulaC20H22ClN5O4
Molecular Weight431.88 g/mol
Exact Mass431.14
IUPAC Namemethyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1
InChIInChI=1S/C20H22ClN5O4/c1-28-16-11-17(29-2)14(21)10-13(16)15-12-26-5-4-18(23-19(26)22-15)24-6-8-25(9-7-24)20(27)30-3/h4-5,10-12H,6-9H2,1-3H3
InChIKeyPPKAKRIKTKROMJ-UHFFFAOYSA-N
XLogP2.96
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate (CID 135335031) is methyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1.
What is the InChIKey of methyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The InChIKey is PPKAKRIKTKROMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4/c1-28-16-11-17(29-2)14(21)10-13(16)15-12-26-5-4-18(23-19(26)22-15)24-6-8-25(9-7-24)20(27)30-3/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of methyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
methyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 431.88 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 135335031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).