2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

C31H37N7O2 — CID 57393228

IUPAC2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)c(CCC(=O)N2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H37N7O2/c1-3-4-12-28-32-22(2)25(17-18-29(39)37-19-8-5-9-20-37)31(40)38(28)21-23-13-15-24(16-14-23)26-10-6-7-11-27(26)30-33-35-36-34-30/h6-7,10-11,13-16H,3-5,8-9,12,17-21H2,1-2H3,(H,33,34,35,36)
InChIKeyRICHPERLJGLZQU-UHFFFAOYSA-N
MW539.68 g/mol
LogP4.73
Rot. Bonds10

About 2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 57393228) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
PubChem CID57393228
Molecular FormulaC31H37N7O2
Molecular Weight539.68 g/mol
Exact Mass539.30
IUPAC Name2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)c(CCC(=O)N2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H37N7O2/c1-3-4-12-28-32-22(2)25(17-18-29(39)37-19-8-5-9-20-37)31(40)38(28)21-23-13-15-24(16-14-23)26-10-6-7-11-27(26)30-33-35-36-34-30/h6-7,10-11,13-16H,3-5,8-9,12,17-21H2,1-2H3,(H,33,34,35,36)
InChIKeyRICHPERLJGLZQU-UHFFFAOYSA-N
XLogP4.73
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (CID 57393228) is 2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is CCCCc1nc(C)c(CCC(=O)N2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The InChIKey is RICHPERLJGLZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-3-4-12-28-32-22(2)25(17-18-29(39)37-19-8-5-9-20-37)31(40)38(28)21-23-13-15-24(16-14-23)26-10-6-7-11-27(26)30-33-35-36-34-30/h6-7,10-11,13-16H,3-5,8-9,12,17-21H2,1-2H3,(H,33,34,35,36).
What are the key properties of 2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 539.68 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-methyl-5-(3-oxo-3-piperidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 57393228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).