methyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate

C17H22ClN5O2S — CID 59402450

IUPACmethyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cl)nc1-c1nccc(N2CCN(CC(C)C)CC2)n1
InChIInChI=1S/C17H22ClN5O2S/c1-11(2)10-22-6-8-23(9-7-22)12-4-5-19-15(20-12)13-14(16(24)25-3)26-17(18)21-13/h4-5,11H,6-10H2,1-3H3
InChIKeyJEACHQURKGWMPW-UHFFFAOYSA-N
MW395.92 g/mol
LogP2.82
Rot. Bonds5

About methyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate

methyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 59402450) has the molecular formula C17H22ClN5O2S and a molecular weight of 395.92 g/mol. Its IUPAC name is methyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID59402450
Molecular FormulaC17H22ClN5O2S
Molecular Weight395.92 g/mol
Exact Mass395.12
IUPAC Namemethyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cl)nc1-c1nccc(N2CCN(CC(C)C)CC2)n1
InChIInChI=1S/C17H22ClN5O2S/c1-11(2)10-22-6-8-23(9-7-22)12-4-5-19-15(20-12)13-14(16(24)25-3)26-17(18)21-13/h4-5,11H,6-10H2,1-3H3
InChIKeyJEACHQURKGWMPW-UHFFFAOYSA-N
XLogP2.82
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate (CID 59402450) is methyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Cl)nc1-c1nccc(N2CCN(CC(C)C)CC2)n1.
What is the InChIKey of methyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is JEACHQURKGWMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2S/c1-11(2)10-22-6-8-23(9-7-22)12-4-5-19-15(20-12)13-14(16(24)25-3)26-17(18)21-13/h4-5,11H,6-10H2,1-3H3.
What are the key properties of methyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate?
methyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 395.92 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59402450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).