ethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate

C22H20Cl2FN5O2 — CID 59168332

IUPACethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)cc4)nc(Cl)n3)CC2)c(Cl)c1
InChIInChI=1S/C22H20Cl2FN5O2/c1-2-32-21(31)15-11-17(23)20(26-13-15)30-9-7-29(8-10-30)19-12-18(27-22(24)28-19)14-3-5-16(25)6-4-14/h3-6,11-13H,2,7-10H2,1H3
InChIKeyHYNXFPWLAHYLLV-UHFFFAOYSA-N
MW476.34 g/mol
LogP4.49
Rot. Bonds5

About ethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 59168332) has the molecular formula C22H20Cl2FN5O2 and a molecular weight of 476.34 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID59168332
Molecular FormulaC22H20Cl2FN5O2
Molecular Weight476.34 g/mol
Exact Mass475.10
IUPAC Nameethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)cc4)nc(Cl)n3)CC2)c(Cl)c1
InChIInChI=1S/C22H20Cl2FN5O2/c1-2-32-21(31)15-11-17(23)20(26-13-15)30-9-7-29(8-10-30)19-12-18(27-22(24)28-19)14-3-5-16(25)6-4-14/h3-6,11-13H,2,7-10H2,1H3
InChIKeyHYNXFPWLAHYLLV-UHFFFAOYSA-N
XLogP4.49
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 59168332) is ethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)cc4)nc(Cl)n3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is HYNXFPWLAHYLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN5O2/c1-2-32-21(31)15-11-17(23)20(26-13-15)30-9-7-29(8-10-30)19-12-18(27-22(24)28-19)14-3-5-16(25)6-4-14/h3-6,11-13H,2,7-10H2,1H3.
What are the key properties of ethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 476.34 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59168332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).