2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid

C29H28N6O3S — CID 10626273

IUPAC2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid
SMILESCCCCc1nc(C)n(Cc2sccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H28N6O3S/c1-3-4-9-25-24(28(36)35(18(2)30-25)17-26-23(29(37)38)14-15-39-26)16-19-10-12-20(13-11-19)21-7-5-6-8-22(21)27-31-33-34-32-27/h5-8,10-15H,3-4,9,16-17H2,1-2H3,(H,37,38)(H,31,32,33,34)
InChIKeyYLEBPLPGLHMFBO-UHFFFAOYSA-N
MW540.65 g/mol
LogP5.14
Rot. Bonds10

About 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid

2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid (PubChem CID 10626273) has the molecular formula C29H28N6O3S and a molecular weight of 540.65 g/mol. Its IUPAC name is 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid
PubChem CID10626273
Molecular FormulaC29H28N6O3S
Molecular Weight540.65 g/mol
Exact Mass540.19
IUPAC Name2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid
SMILESCCCCc1nc(C)n(Cc2sccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H28N6O3S/c1-3-4-9-25-24(28(36)35(18(2)30-25)17-26-23(29(37)38)14-15-39-26)16-19-10-12-20(13-11-19)21-7-5-6-8-22(21)27-31-33-34-32-27/h5-8,10-15H,3-4,9,16-17H2,1-2H3,(H,37,38)(H,31,32,33,34)
InChIKeyYLEBPLPGLHMFBO-UHFFFAOYSA-N
XLogP5.14
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid (CID 10626273) is 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid is CCCCc1nc(C)n(Cc2sccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid?
The InChIKey is YLEBPLPGLHMFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3S/c1-3-4-9-25-24(28(36)35(18(2)30-25)17-26-23(29(37)38)14-15-39-26)16-19-10-12-20(13-11-19)21-7-5-6-8-22(21)27-31-33-34-32-27/h5-8,10-15H,3-4,9,16-17H2,1-2H3,(H,37,38)(H,31,32,33,34).
What are the key properties of 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid?
2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid has a molecular weight of 540.65 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 10626273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).