ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C21H24N6O5S — CID 87089190

About ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87089190) has the molecular formula C21H24N6O5S and a molecular weight of 472.53 g/mol. Its IUPAC name is ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 87089190
• Molecular Formula: C21H24N6O5S
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.15
• IUPAC Name: ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(-c3cnco3)cc(N3CCC4(CC3)OCCO4)n2)nc1C
• InChI: InChI=1S/C21H24N6O5S/c1-3-29-18(28)17-13(2)23-20(33-17)26-19-24-14(15-11-22-12-30-15)10-16(25-19)27-6-4-21(5-7-27)31-8-9-32-21/h10-12H,3-9H2,1-2H3,(H,23,24,25,26)
• InChIKey: YAVSCXQFSZWQRG-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 124.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87089190) is ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(-c3cnco3)cc(N3CCC4(CC3)OCCO4)n2)nc1C.

What is the InChIKey of ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is YAVSCXQFSZWQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5S/c1-3-29-18(28)17-13(2)23-20(33-17)26-19-24-14(15-11-22-12-30-15)10-16(25-19)27-6-4-21(5-7-27)31-8-9-32-21/h10-12H,3-9H2,1-2H3,(H,23,24,25,26).

What are the key properties of ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 472.53 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87089190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).