4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one

C17H22N2O2 — CID 135483753

IUPAC4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one
SMILESCCCCCOc1nc(Cc2ccccc2)c(C)c(=O)[nH]1
InChIInChI=1S/C17H22N2O2/c1-3-4-8-11-21-17-18-15(13(2)16(20)19-17)12-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,18,19,20)
InChIKeyYZVVVRAXADOEDW-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.24
Rot. Bonds7

About 4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one

4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one (PubChem CID 135483753) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one
PubChem CID135483753
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one
SMILESCCCCCOc1nc(Cc2ccccc2)c(C)c(=O)[nH]1
InChIInChI=1S/C17H22N2O2/c1-3-4-8-11-21-17-18-15(13(2)16(20)19-17)12-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,18,19,20)
InChIKeyYZVVVRAXADOEDW-UHFFFAOYSA-N
XLogP3.24
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one (CID 135483753) is 4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one is CCCCCOc1nc(Cc2ccccc2)c(C)c(=O)[nH]1.
What is the InChIKey of 4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one?
The InChIKey is YZVVVRAXADOEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-4-8-11-21-17-18-15(13(2)16(20)19-17)12-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,18,19,20).
What are the key properties of 4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one?
4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one has a molecular weight of 286.38 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methyl-2-pentoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 135483753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).