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

C20H30N6O4S — CID 89396077

IUPACmethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(C)OCCN1CCN(c2cc(Nc3ncc(C(=O)OC)s3)nc(C)n2)CC1
InChIInChI=1S/C20H30N6O4S/c1-5-29-15(3)30-11-10-25-6-8-26(9-7-25)18-12-17(22-14(2)23-18)24-20-21-13-16(31-20)19(27)28-4/h12-13,15H,5-11H2,1-4H3,(H,21,22,23,24)
InChIKeyWHEQLTKPSBDRMU-UHFFFAOYSA-N
MW450.57 g/mol
LogP2.29
Rot. Bonds10

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

methyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 89396077) has the molecular formula C20H30N6O4S and a molecular weight of 450.57 g/mol. Its IUPAC name is methyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID89396077
Molecular FormulaC20H30N6O4S
Molecular Weight450.57 g/mol
Exact Mass450.20
IUPAC Namemethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(C)OCCN1CCN(c2cc(Nc3ncc(C(=O)OC)s3)nc(C)n2)CC1
InChIInChI=1S/C20H30N6O4S/c1-5-29-15(3)30-11-10-25-6-8-26(9-7-25)18-12-17(22-14(2)23-18)24-20-21-13-16(31-20)19(27)28-4/h12-13,15H,5-11H2,1-4H3,(H,21,22,23,24)
InChIKeyWHEQLTKPSBDRMU-UHFFFAOYSA-N
XLogP2.29
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate (CID 89396077) is methyl 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 methyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(C)OCCN1CCN(c2cc(Nc3ncc(C(=O)OC)s3)nc(C)n2)CC1.
What is the InChIKey of methyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is WHEQLTKPSBDRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O4S/c1-5-29-15(3)30-11-10-25-6-8-26(9-7-25)18-12-17(22-14(2)23-18)24-20-21-13-16(31-20)19(27)28-4/h12-13,15H,5-11H2,1-4H3,(H,21,22,23,24).
What are the key properties of methyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
methyl 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 450.57 g/mol, XLogP of 2.29, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 89396077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).