1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one

C17H23N3O — CID 155557231

IUPAC1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one
SMILESCc1cn(Cc2ccccc2)c(=O)nc1NCCC(C)C
InChIInChI=1S/C17H23N3O/c1-13(2)9-10-18-16-14(3)11-20(17(21)19-16)12-15-7-5-4-6-8-15/h4-8,11,13H,9-10,12H2,1-3H3,(H,18,19,21)
InChIKeyCBUKLCROUUHPPZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.06
Rot. Bonds6

About 1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one

1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one (PubChem CID 155557231) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one
PubChem CID155557231
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one
SMILESCc1cn(Cc2ccccc2)c(=O)nc1NCCC(C)C
InChIInChI=1S/C17H23N3O/c1-13(2)9-10-18-16-14(3)11-20(17(21)19-16)12-15-7-5-4-6-8-15/h4-8,11,13H,9-10,12H2,1-3H3,(H,18,19,21)
InChIKeyCBUKLCROUUHPPZ-UHFFFAOYSA-N
XLogP3.06
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one?
The IUPAC name of 1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one (CID 155557231) is 1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one.
What is the SMILES notation for 1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one?
The canonical SMILES for 1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one is Cc1cn(Cc2ccccc2)c(=O)nc1NCCC(C)C.
What is the InChIKey of 1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one?
The InChIKey is CBUKLCROUUHPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13(2)9-10-18-16-14(3)11-20(17(21)19-16)12-15-7-5-4-6-8-15/h4-8,11,13H,9-10,12H2,1-3H3,(H,18,19,21).
What are the key properties of 1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one?
1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one has a molecular weight of 285.39 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one is sourced from PubChem (CID 155557231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).