2-methyl-4-(octylamino)-1H-pyrimidin-6-one

C13H23N3O — CID 135818518

IUPAC2-methyl-4-(octylamino)-1H-pyrimidin-6-one
SMILESCCCCCCCCNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C13H23N3O/c1-3-4-5-6-7-8-9-14-12-10-13(17)16-11(2)15-12/h10H,3-9H2,1-2H3,(H2,14,15,16,17)
InChIKeySTGNSPHHWAJNSX-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.85
Rot. Bonds8

About 2-methyl-4-(octylamino)-1H-pyrimidin-6-one

2-methyl-4-(octylamino)-1H-pyrimidin-6-one (PubChem CID 135818518) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-methyl-4-(octylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(octylamino)-1H-pyrimidin-6-one
PubChem CID135818518
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name2-methyl-4-(octylamino)-1H-pyrimidin-6-one
SMILESCCCCCCCCNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C13H23N3O/c1-3-4-5-6-7-8-9-14-12-10-13(17)16-11(2)15-12/h10H,3-9H2,1-2H3,(H2,14,15,16,17)
InChIKeySTGNSPHHWAJNSX-UHFFFAOYSA-N
XLogP2.85
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.85
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 2-methyl-4-(octylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(octylamino)-1H-pyrimidin-6-one (CID 135818518) is 2-methyl-4-(octylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(octylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(octylamino)-1H-pyrimidin-6-one is CCCCCCCCNc1cc(=O)[nH]c(C)n1.
What is the InChIKey of 2-methyl-4-(octylamino)-1H-pyrimidin-6-one?
The InChIKey is STGNSPHHWAJNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-4-5-6-7-8-9-14-12-10-13(17)16-11(2)15-12/h10H,3-9H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 2-methyl-4-(octylamino)-1H-pyrimidin-6-one?
2-methyl-4-(octylamino)-1H-pyrimidin-6-one has a molecular weight of 237.35 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(octylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 135818518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).