1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one

C16H21N3O — CID 155515630

IUPAC1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one
SMILESCCC(C)Nc1nc(=O)n(Cc2ccccc2)cc1C
InChIInChI=1S/C16H21N3O/c1-4-13(3)17-15-12(2)10-19(16(20)18-15)11-14-8-6-5-7-9-14/h5-10,13H,4,11H2,1-3H3,(H,17,18,20)
InChIKeyRGRPCZBJCREETK-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.81
Rot. Bonds5

About 1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one

1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one (PubChem CID 155515630) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one
PubChem CID155515630
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one
SMILESCCC(C)Nc1nc(=O)n(Cc2ccccc2)cc1C
InChIInChI=1S/C16H21N3O/c1-4-13(3)17-15-12(2)10-19(16(20)18-15)11-14-8-6-5-7-9-14/h5-10,13H,4,11H2,1-3H3,(H,17,18,20)
InChIKeyRGRPCZBJCREETK-UHFFFAOYSA-N
XLogP2.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one?
The IUPAC name of 1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one (CID 155515630) is 1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one?
The canonical SMILES for 1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one is CCC(C)Nc1nc(=O)n(Cc2ccccc2)cc1C.
What is the InChIKey of 1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one?
The InChIKey is RGRPCZBJCREETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-4-13(3)17-15-12(2)10-19(16(20)18-15)11-14-8-6-5-7-9-14/h5-10,13H,4,11H2,1-3H3,(H,17,18,20).
What are the key properties of 1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one?
1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one has a molecular weight of 271.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one is sourced from PubChem (CID 155515630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).