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

C30H30N6O — CID 10743676

IUPAC3-benzyl-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)n(Cc2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N6O/c1-3-4-14-28-27(30(37)36(21(2)31-28)20-23-10-6-5-7-11-23)19-22-15-17-24(18-16-22)25-12-8-9-13-26(25)29-32-34-35-33-29/h5-13,15-18H,3-4,14,19-20H2,1-2H3,(H,32,33,34,35)
InChIKeyHRXWSBDMOYRFOD-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.38
Rot. Bonds9

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

3-benzyl-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 10743676) has the molecular formula C30H30N6O and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
PubChem CID10743676
Molecular FormulaC30H30N6O
Molecular Weight490.61 g/mol
Exact Mass490.25
IUPAC Name3-benzyl-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)n(Cc2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N6O/c1-3-4-14-28-27(30(37)36(21(2)31-28)20-23-10-6-5-7-11-23)19-22-15-17-24(18-16-22)25-12-8-9-13-26(25)29-32-34-35-33-29/h5-13,15-18H,3-4,14,19-20H2,1-2H3,(H,32,33,34,35)
InChIKeyHRXWSBDMOYRFOD-UHFFFAOYSA-N
XLogP5.38
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-diethylethanethioamide
CID 9871638
2-{4-Butyl-2-methyl-6-oxo-5-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-6H-pyrimidin-1-ylmethyl}-benzoic acid
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2-butyl-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 9955424
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CID 19087866
(2S)-1-[2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetyl]pyrrolidine-2-carboxamide
CID 22942226

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (CID 10743676) is 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is CCCCc1nc(C)n(Cc2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The InChIKey is HRXWSBDMOYRFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O/c1-3-4-14-28-27(30(37)36(21(2)31-28)20-23-10-6-5-7-11-23)19-22-15-17-24(18-16-22)25-12-8-9-13-26(25)29-32-34-35-33-29/h5-13,15-18H,3-4,14,19-20H2,1-2H3,(H,32,33,34,35).
What are the key properties of 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
3-benzyl-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 490.61 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 10743676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).