1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one

C16H22N4O — CID 121288788

IUPAC1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one
SMILESCCCCNc1nc(C)ncc1Cn1ccc(C)cc1=O
InChIInChI=1S/C16H22N4O/c1-4-5-7-17-16-14(10-18-13(3)19-16)11-20-8-6-12(2)9-15(20)21/h6,8-10H,4-5,7,11H2,1-3H3,(H,17,18,19)
InChIKeyMIJMZPQMSVDADE-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.52
Rot. Bonds6

About 1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one

1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one (PubChem CID 121288788) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one
PubChem CID121288788
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one
SMILESCCCCNc1nc(C)ncc1Cn1ccc(C)cc1=O
InChIInChI=1S/C16H22N4O/c1-4-5-7-17-16-14(10-18-13(3)19-16)11-20-8-6-12(2)9-15(20)21/h6,8-10H,4-5,7,11H2,1-3H3,(H,17,18,19)
InChIKeyMIJMZPQMSVDADE-UHFFFAOYSA-N
XLogP2.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one?
The IUPAC name of 1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one (CID 121288788) is 1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one.
What is the SMILES notation for 1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one?
The canonical SMILES for 1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one is CCCCNc1nc(C)ncc1Cn1ccc(C)cc1=O.
What is the InChIKey of 1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one?
The InChIKey is MIJMZPQMSVDADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-4-5-7-17-16-14(10-18-13(3)19-16)11-20-8-6-12(2)9-15(20)21/h6,8-10H,4-5,7,11H2,1-3H3,(H,17,18,19).
What are the key properties of 1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one?
1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one has a molecular weight of 286.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one is sourced from PubChem (CID 121288788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).