ethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C21H30N6O4S — CID 6918674

IUPACethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)cc(N3CCC(O)CC3)n2)nc1C
InChIInChI=1S/C21H30N6O4S/c1-3-31-19(30)18-13(2)22-21(32-18)25-20-23-16(26-8-4-14(28)5-9-26)12-17(24-20)27-10-6-15(29)7-11-27/h12,14-15,28-29H,3-11H2,1-2H3,(H,22,23,24,25)
InChIKeyHAPJXJMSQIHATD-UHFFFAOYSA-N
MW462.58 g/mol
LogP2.08
Rot. Bonds6

About ethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6918674) has the molecular formula C21H30N6O4S and a molecular weight of 462.58 g/mol. Its IUPAC name is ethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID6918674
Molecular FormulaC21H30N6O4S
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Nameethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)cc(N3CCC(O)CC3)n2)nc1C
InChIInChI=1S/C21H30N6O4S/c1-3-31-19(30)18-13(2)22-21(32-18)25-20-23-16(26-8-4-14(28)5-9-26)12-17(24-20)27-10-6-15(29)7-11-27/h12,14-15,28-29H,3-11H2,1-2H3,(H,22,23,24,25)
InChIKeyHAPJXJMSQIHATD-UHFFFAOYSA-N
XLogP2.08
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 6918674) is ethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)cc(N3CCC(O)CC3)n2)nc1C.
What is the InChIKey of ethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is HAPJXJMSQIHATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4S/c1-3-31-19(30)18-13(2)22-21(32-18)25-20-23-16(26-8-4-14(28)5-9-26)12-17(24-20)27-10-6-15(29)7-11-27/h12,14-15,28-29H,3-11H2,1-2H3,(H,22,23,24,25).
What are the key properties of ethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 462.58 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4,6-bis(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6918674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).