1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one

C16H19N3O — CID 116975896

IUPAC1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one
SMILESCC(=O)CNc1ncc(-c2ccc(C)c(C)c2C)cn1
InChIInChI=1S/C16H19N3O/c1-10-5-6-15(13(4)12(10)3)14-8-18-16(19-9-14)17-7-11(2)20/h5-6,8-9H,7H2,1-4H3,(H,17,18,19)
InChIKeyAZXJCLOLRRLXKB-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.07
Rot. Bonds4

About 1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one

1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one (PubChem CID 116975896) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one
PubChem CID116975896
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one
SMILESCC(=O)CNc1ncc(-c2ccc(C)c(C)c2C)cn1
InChIInChI=1S/C16H19N3O/c1-10-5-6-15(13(4)12(10)3)14-8-18-16(19-9-14)17-7-11(2)20/h5-6,8-9H,7H2,1-4H3,(H,17,18,19)
InChIKeyAZXJCLOLRRLXKB-UHFFFAOYSA-N
XLogP3.07
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one?
The IUPAC name of 1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one (CID 116975896) is 1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one.
What is the SMILES notation for 1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one?
The canonical SMILES for 1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one is CC(=O)CNc1ncc(-c2ccc(C)c(C)c2C)cn1.
What is the InChIKey of 1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one?
The InChIKey is AZXJCLOLRRLXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-10-5-6-15(13(4)12(10)3)14-8-18-16(19-9-14)17-7-11(2)20/h5-6,8-9H,7H2,1-4H3,(H,17,18,19).
What are the key properties of 1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one?
1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one has a molecular weight of 269.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one is sourced from PubChem (CID 116975896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).