ethyl 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C23H32N10O4S — CID 91419652

About ethyl 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 91419652) has the molecular formula C23H32N10O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is ethyl 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 91419652
• Molecular Formula: C23H32N10O4S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.23
• IUPAC Name: ethyl 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(N3CCC(CO)CC3)cc(N3CCC(O)(c4nn[nH]n4)CC3)n2)nc1C
• InChI: InChI=1S/C23H32N10O4S/c1-3-37-19(35)18-14(2)24-22(38-18)27-21-25-16(32-8-4-15(13-34)5-9-32)12-17(26-21)33-10-6-23(36,7-11-33)20-28-30-31-29-20/h12,15,34,36H,3-11,13H2,1-2H3,(H,24,25,26,27)(H,28,29,30,31)
• InChIKey: NJPJBOXRSKDDJK-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 178.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 91419652) is ethyl 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCC(CO)CC3)cc(N3CCC(O)(c4nn[nH]n4)CC3)n2)nc1C.

What is the InChIKey of ethyl 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is NJPJBOXRSKDDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N10O4S/c1-3-37-19(35)18-14(2)24-22(38-18)27-21-25-16(32-8-4-15(13-34)5-9-32)12-17(26-21)33-10-6-23(36,7-11-33)20-28-30-31-29-20/h12,15,34,36H,3-11,13H2,1-2H3,(H,24,25,26,27)(H,28,29,30,31).

What are the key properties of ethyl 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 544.64 g/mol, XLogP of 1.37, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 91419652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).