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

C23H24N6O — CID 135404934

IUPAC4-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
SMILESCCCCc1nc(C)[nH]c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H24N6O/c1-3-4-9-21-20(23(30)25-15(2)24-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-26-28-29-27-22/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,24,25,30)(H,26,27,28,29)
InChIKeyNCVNYTUPJZWCQG-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.86
Rot. Bonds7

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

4-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one (PubChem CID 135404934) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
PubChem CID135404934
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name4-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
SMILESCCCCc1nc(C)[nH]c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H24N6O/c1-3-4-9-21-20(23(30)25-15(2)24-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-26-28-29-27-22/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,24,25,30)(H,26,27,28,29)
InChIKeyNCVNYTUPJZWCQG-UHFFFAOYSA-N
XLogP3.86
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one (CID 135404934) is 4-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one is CCCCc1nc(C)[nH]c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one?
The InChIKey is NCVNYTUPJZWCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-3-4-9-21-20(23(30)25-15(2)24-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-26-28-29-27-22/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,24,25,30)(H,26,27,28,29).
What are the key properties of 4-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one?
4-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one has a molecular weight of 400.49 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135404934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).