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

C22H34N6O4S — CID 89396079

IUPACpropan-2-yl 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(C)C)s3)nc(C)n2)CC1
InChIInChI=1S/C22H34N6O4S/c1-6-30-17(5)31-12-11-27-7-9-28(10-8-27)20-13-19(24-16(4)25-20)26-22-23-14-18(33-22)21(29)32-15(2)3/h13-15,17H,6-12H2,1-5H3,(H,23,24,25,26)
InChIKeyXOOPWUCDUZMWHV-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.07
Rot. Bonds11

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

propan-2-yl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 89396079) has the molecular formula C22H34N6O4S and a molecular weight of 478.62 g/mol. Its IUPAC name is propan-2-yl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID89396079
Molecular FormulaC22H34N6O4S
Molecular Weight478.62 g/mol
Exact Mass478.24
IUPAC Namepropan-2-yl 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(C)C)s3)nc(C)n2)CC1
InChIInChI=1S/C22H34N6O4S/c1-6-30-17(5)31-12-11-27-7-9-28(10-8-27)20-13-19(24-16(4)25-20)26-22-23-14-18(33-22)21(29)32-15(2)3/h13-15,17H,6-12H2,1-5H3,(H,23,24,25,26)
InChIKeyXOOPWUCDUZMWHV-UHFFFAOYSA-N
XLogP3.07
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 53.07
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 propan-2-yl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of propan-2-yl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate (CID 89396079) is propan-2-yl 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 propan-2-yl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for propan-2-yl 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(C)C)s3)nc(C)n2)CC1.
What is the InChIKey of propan-2-yl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is XOOPWUCDUZMWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O4S/c1-6-30-17(5)31-12-11-27-7-9-28(10-8-27)20-13-19(24-16(4)25-20)26-22-23-14-18(33-22)21(29)32-15(2)3/h13-15,17H,6-12H2,1-5H3,(H,23,24,25,26).
What are the key properties of propan-2-yl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
propan-2-yl 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 478.62 g/mol, XLogP of 3.07, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 89396079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).