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

C23H43N3O — CID 135818520

IUPAC2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCCCCCNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C23H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-20-23(27)26-21(2)25-22/h20H,3-19H2,1-2H3,(H2,24,25,26,27)
InChIKeyLMRNWSKFEBSGCH-UHFFFAOYSA-N
MW377.62 g/mol
LogP6.75
Rot. Bonds18

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

2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one (PubChem CID 135818520) has the molecular formula C23H43N3O and a molecular weight of 377.62 g/mol. Its IUPAC name is 2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one
PubChem CID135818520
Molecular FormulaC23H43N3O
Molecular Weight377.62 g/mol
Exact Mass377.34
IUPAC Name2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCCCCCNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C23H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-20-23(27)26-21(2)25-22/h20H,3-19H2,1-2H3,(H2,24,25,26,27)
InChIKeyLMRNWSKFEBSGCH-UHFFFAOYSA-N
XLogP6.75
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.62
LogP ≤ 56.75
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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Related Compounds

1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea
CID 136704301
2-ethyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136976592
2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 137015545
6-amino-2-dodecylpyrimidin-4(3H)-one
CID 136662687
4-(octylamino)-1H-pyrimidin-6-one
CID 136333761
4,6-bis(dodecylamino)-1H-pyrimidin-2-one
CID 101734145
4-(butylamino)-2-methyl-1H-pyrimidin-6-one
CID 135818517
2-methyl-4-(octylamino)-1H-pyrimidin-6-one
CID 135818518
4-(dodecylamino)-2-methyl-1H-pyrimidin-6-one
CID 135818519
2-propyl-4-(propylamino)-1H-pyrimidin-6-one
CID 136278176
4-(ethylamino)-2-propyl-1H-pyrimidin-6-one
CID 136278177
2-methyl-4-(propylamino)-1H-pyrimidin-6-one
CID 136290652

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one (CID 135818520) is 2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one is CCCCCCCCCCCCCCCCCCNc1cc(=O)[nH]c(C)n1.
What is the InChIKey of 2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one?
The InChIKey is LMRNWSKFEBSGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-20-23(27)26-21(2)25-22/h20H,3-19H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one?
2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one has a molecular weight of 377.62 g/mol, XLogP of 6.75, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 135818520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).