ethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate

C21H32N6O4S — CID 89396169

IUPACethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cc(N3CCN(CCOC(C)OCC)CC3)nc(C)n2)s1
InChIInChI=1S/C21H32N6O4S/c1-5-29-16(4)31-12-11-26-7-9-27(10-8-26)19-13-18(23-15(3)24-19)25-21-22-14-17(32-21)20(28)30-6-2/h13-14,16H,5-12H2,1-4H3,(H,22,23,24,25)
InChIKeyBHZLDWBPBDGFCT-UHFFFAOYSA-N
MW464.59 g/mol
LogP2.68
Rot. Bonds11

About ethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 89396169) has the molecular formula C21H32N6O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is ethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID89396169
Molecular FormulaC21H32N6O4S
Molecular Weight464.59 g/mol
Exact Mass464.22
IUPAC Nameethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cc(N3CCN(CCOC(C)OCC)CC3)nc(C)n2)s1
InChIInChI=1S/C21H32N6O4S/c1-5-29-16(4)31-12-11-26-7-9-27(10-8-26)19-13-18(23-15(3)24-19)25-21-22-14-17(32-21)20(28)30-6-2/h13-14,16H,5-12H2,1-4H3,(H,22,23,24,25)
InChIKeyBHZLDWBPBDGFCT-UHFFFAOYSA-N
XLogP2.68
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate (CID 89396169) is ethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(Nc2cc(N3CCN(CCOC(C)OCC)CC3)nc(C)n2)s1.
What is the InChIKey of ethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is BHZLDWBPBDGFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O4S/c1-5-29-16(4)31-12-11-26-7-9-27(10-8-26)19-13-18(23-15(3)24-19)25-21-22-14-17(32-21)20(28)30-6-2/h13-14,16H,5-12H2,1-4H3,(H,22,23,24,25).
What are the key properties of ethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 2.68, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 89396169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).