ethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate

C27H42N4O6S — CID 139638740

IUPACethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate
SMILESCCOS(=O)c1ccc(OC(C)(C)C(O)CN2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
InChIInChI=1S/C27H42N4O6S/c1-8-36-38(35)22-11-9-21(10-12-22)37-27(6,7)23(32)18-28-13-15-29(16-14-28)24-17-25(33)31(20(4)5)26(34)30(24)19(2)3/h9-12,17,19-20,23,32H,8,13-16,18H2,1-7H3
InChIKeyRJIANQPNLQUVRE-UHFFFAOYSA-N
MW550.72 g/mol
LogP2.57
Rot. Bonds11

About ethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate

ethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate (PubChem CID 139638740) has the molecular formula C27H42N4O6S and a molecular weight of 550.72 g/mol. Its IUPAC name is ethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate
PubChem CID139638740
Molecular FormulaC27H42N4O6S
Molecular Weight550.72 g/mol
Exact Mass550.28
IUPAC Nameethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate
SMILESCCOS(=O)c1ccc(OC(C)(C)C(O)CN2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
InChIInChI=1S/C27H42N4O6S/c1-8-36-38(35)22-11-9-21(10-12-22)37-27(6,7)23(32)18-28-13-15-29(16-14-28)24-17-25(33)31(20(4)5)26(34)30(24)19(2)3/h9-12,17,19-20,23,32H,8,13-16,18H2,1-7H3
InChIKeyRJIANQPNLQUVRE-UHFFFAOYSA-N
XLogP2.57
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.72
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate with MolForge

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Related Compounds

N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide
CID 139638683
N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]propane-1-sulfonamide
CID 139638801
methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate
CID 139638744
N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide
CID 139639253
N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxyphenyl]heptanamide
CID 139639021
4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile
CID 139639233
4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide
CID 139639148
4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile
CID 139638987
3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139638935
3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol
CID 139639260
6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107680
2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile
CID 19011886

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate?
The IUPAC name of ethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate (CID 139638740) is ethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate.
What is the SMILES notation for ethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate?
The canonical SMILES for ethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate is CCOS(=O)c1ccc(OC(C)(C)C(O)CN2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate?
The InChIKey is RJIANQPNLQUVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O6S/c1-8-36-38(35)22-11-9-21(10-12-22)37-27(6,7)23(32)18-28-13-15-29(16-14-28)24-17-25(33)31(20(4)5)26(34)30(24)19(2)3/h9-12,17,19-20,23,32H,8,13-16,18H2,1-7H3.
What are the key properties of ethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate?
ethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate has a molecular weight of 550.72 g/mol, XLogP of 2.57, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzenesulfinate is sourced from PubChem (CID 139638740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).