1-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one

C17H24N4O — CID 155536855

IUPAC1-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one
SMILESCc1cn(Cc2ccccc2)c(=O)nc1NCCCN(C)C
InChIInChI=1S/C17H24N4O/c1-14-12-21(13-15-8-5-4-6-9-15)17(22)19-16(14)18-10-7-11-20(2)3/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H,18,19,22)
InChIKeySEHGADUJFLNHNN-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.96
Rot. Bonds7

About 1-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one

1-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one (PubChem CID 155536855) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one
PubChem CID155536855
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name1-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one
SMILESCc1cn(Cc2ccccc2)c(=O)nc1NCCCN(C)C
InChIInChI=1S/C17H24N4O/c1-14-12-21(13-15-8-5-4-6-9-15)17(22)19-16(14)18-10-7-11-20(2)3/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H,18,19,22)
InChIKeySEHGADUJFLNHNN-UHFFFAOYSA-N
XLogP1.96
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.96
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-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one?
The IUPAC name of 1-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one (CID 155536855) is 1-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one is Cc1cn(Cc2ccccc2)c(=O)nc1NCCCN(C)C.
What is the InChIKey of 1-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one?
The InChIKey is SEHGADUJFLNHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-14-12-21(13-15-8-5-4-6-9-15)17(22)19-16(14)18-10-7-11-20(2)3/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H,18,19,22).
What are the key properties of 1-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one?
1-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one has a molecular weight of 300.41 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one is sourced from PubChem (CID 155536855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).