ethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate

C25H28N4O4S — CID 123607420

IUPACethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)CC1
InChIInChI=1S/C25H28N4O4S/c1-3-33-25(32)29-13-11-28(12-14-29)24(31)22-8-7-21(34-22)20-9-10-26-23(27-20)16-18-5-4-6-19(15-18)17(2)30/h4-10,15,17,30H,3,11-14,16H2,1-2H3
InChIKeyJEYSGQCFHKHOBI-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.76
Rot. Bonds6

About ethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate (PubChem CID 123607420) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate
PubChem CID123607420
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Nameethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)CC1
InChIInChI=1S/C25H28N4O4S/c1-3-33-25(32)29-13-11-28(12-14-29)24(31)22-8-7-21(34-22)20-9-10-26-23(27-20)16-18-5-4-6-19(15-18)17(2)30/h4-10,15,17,30H,3,11-14,16H2,1-2H3
InChIKeyJEYSGQCFHKHOBI-UHFFFAOYSA-N
XLogP3.76
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-(quinoline-4-carbonyl)piperazine-1-carboxylate
CID 110694883
ethyl 4-[2-(propan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109295181
ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate
CID 58040230
ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate
CID 107877221
ethyl 4-[4-(butan-2-ylamino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109203480
ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109297137
ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109310281
[3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 167663998
ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109098906
ethyl 4-(2-hydroxy-2-phenylethyl)piperazine-1-carboxylate
CID 3269514
ethyl 4-[(2S)-2-hydroxy-2-phenylethyl]piperazine-1-carboxylate
CID 2106477
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
CID 59468445

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate (CID 123607420) is ethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)CC1.
What is the InChIKey of ethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is JEYSGQCFHKHOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-3-33-25(32)29-13-11-28(12-14-29)24(31)22-8-7-21(34-22)20-9-10-26-23(27-20)16-18-5-4-6-19(15-18)17(2)30/h4-10,15,17,30H,3,11-14,16H2,1-2H3.
What are the key properties of ethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 123607420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).