2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

C29H33N7O2S — CID 57393227

IUPAC2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)c(CC(=O)N2CCSCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H33N7O2S/c1-3-4-9-26-30-20(2)25(18-27(37)35-14-16-39-17-15-35)29(38)36(26)19-21-10-12-22(13-11-21)23-7-5-6-8-24(23)28-31-33-34-32-28/h5-8,10-13H,3-4,9,14-19H2,1-2H3,(H,31,32,33,34)
InChIKeyWLDSJUDMEMRNAU-UHFFFAOYSA-N
MW543.70 g/mol
LogP3.91
Rot. Bonds9

About 2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 57393227) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is 2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
PubChem CID57393227
Molecular FormulaC29H33N7O2S
Molecular Weight543.70 g/mol
Exact Mass543.24
IUPAC Name2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)c(CC(=O)N2CCSCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H33N7O2S/c1-3-4-9-26-30-20(2)25(18-27(37)35-14-16-39-17-15-35)29(38)36(26)19-21-10-12-22(13-11-21)23-7-5-6-8-24(23)28-31-33-34-32-28/h5-8,10-13H,3-4,9,14-19H2,1-2H3,(H,31,32,33,34)
InChIKeyWLDSJUDMEMRNAU-UHFFFAOYSA-N
XLogP3.91
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 44213341
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CID 44213342
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CID 44213343
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CID 44213349
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CID 53657506
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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (CID 57393227) is 2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is CCCCc1nc(C)c(CC(=O)N2CCSCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The InChIKey is WLDSJUDMEMRNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2S/c1-3-4-9-26-30-20(2)25(18-27(37)35-14-16-39-17-15-35)29(38)36(26)19-21-10-12-22(13-11-21)23-7-5-6-8-24(23)28-31-33-34-32-28/h5-8,10-13H,3-4,9,14-19H2,1-2H3,(H,31,32,33,34).
What are the key properties of 2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 543.70 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-methyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 57393227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).