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

C19H26N6O4S — CID 89258500

IUPACethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cc(N3CCN(CCOC(C)=O)CC3)nc(C)n2)s1
InChIInChI=1S/C19H26N6O4S/c1-4-28-18(27)15-12-20-19(30-15)23-16-11-17(22-13(2)21-16)25-7-5-24(6-8-25)9-10-29-14(3)26/h11-12H,4-10H2,1-3H3,(H,20,21,22,23)
InChIKeyIQYNEGFYHNXHBG-UHFFFAOYSA-N
MW434.52 g/mol
LogP1.85
Rot. Bonds8

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

ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 89258500) has the molecular formula C19H26N6O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID89258500
Molecular FormulaC19H26N6O4S
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Nameethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cc(N3CCN(CCOC(C)=O)CC3)nc(C)n2)s1
InChIInChI=1S/C19H26N6O4S/c1-4-28-18(27)15-12-20-19(30-15)23-16-11-17(22-13(2)21-16)25-7-5-24(6-8-25)9-10-29-14(3)26/h11-12H,4-10H2,1-3H3,(H,20,21,22,23)
InChIKeyIQYNEGFYHNXHBG-UHFFFAOYSA-N
XLogP1.85
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate (CID 89258500) is ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(Nc2cc(N3CCN(CCOC(C)=O)CC3)nc(C)n2)s1.
What is the InChIKey of ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is IQYNEGFYHNXHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4S/c1-4-28-18(27)15-12-20-19(30-15)23-16-11-17(22-13(2)21-16)25-7-5-24(6-8-25)9-10-29-14(3)26/h11-12H,4-10H2,1-3H3,(H,20,21,22,23).
What are the key properties of ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 1.85, 8 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-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 89258500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).