4-amino-2-methyl-5-octyl-1H-pyrimidin-6-one

C13H23N3O — CID 135854959

IUPAC4-amino-2-methyl-5-octyl-1H-pyrimidin-6-one
SMILESCCCCCCCCc1c(N)nc(C)[nH]c1=O
InChIInChI=1S/C13H23N3O/c1-3-4-5-6-7-8-9-11-12(14)15-10(2)16-13(11)17/h3-9H2,1-2H3,(H3,14,15,16,17)
InChIKeyDVYGVFXBXNKEPP-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.56
Rot. Bonds7

About 4-amino-2-methyl-5-octyl-1H-pyrimidin-6-one

4-amino-2-methyl-5-octyl-1H-pyrimidin-6-one (PubChem CID 135854959) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 4-amino-2-methyl-5-octyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-methyl-5-octyl-1H-pyrimidin-6-one
PubChem CID135854959
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name4-amino-2-methyl-5-octyl-1H-pyrimidin-6-one
SMILESCCCCCCCCc1c(N)nc(C)[nH]c1=O
InChIInChI=1S/C13H23N3O/c1-3-4-5-6-7-8-9-11-12(14)15-10(2)16-13(11)17/h3-9H2,1-2H3,(H3,14,15,16,17)
InChIKeyDVYGVFXBXNKEPP-UHFFFAOYSA-N
XLogP2.56
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
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-amino-2-methyl-5-octyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-methyl-5-octyl-1H-pyrimidin-6-one (CID 135854959) is 4-amino-2-methyl-5-octyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-methyl-5-octyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-methyl-5-octyl-1H-pyrimidin-6-one is CCCCCCCCc1c(N)nc(C)[nH]c1=O.
What is the InChIKey of 4-amino-2-methyl-5-octyl-1H-pyrimidin-6-one?
The InChIKey is DVYGVFXBXNKEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-4-5-6-7-8-9-11-12(14)15-10(2)16-13(11)17/h3-9H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 4-amino-2-methyl-5-octyl-1H-pyrimidin-6-one?
4-amino-2-methyl-5-octyl-1H-pyrimidin-6-one has a molecular weight of 237.35 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-5-octyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135854959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).