4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one

C16H19N3O — CID 116975916

IUPAC4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one
SMILESCC(=O)CCNc1ncc(-c2ccc(C)c(C)c2)cn1
InChIInChI=1S/C16H19N3O/c1-11-4-5-14(8-12(11)2)15-9-18-16(19-10-15)17-7-6-13(3)20/h4-5,8-10H,6-7H2,1-3H3,(H,17,18,19)
InChIKeyWBRLQHVMHDCWOE-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.15
Rot. Bonds5

About 4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one

4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one (PubChem CID 116975916) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one.

Molecular Properties

Compound Name4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one
PubChem CID116975916
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one
SMILESCC(=O)CCNc1ncc(-c2ccc(C)c(C)c2)cn1
InChIInChI=1S/C16H19N3O/c1-11-4-5-14(8-12(11)2)15-9-18-16(19-10-15)17-7-6-13(3)20/h4-5,8-10H,6-7H2,1-3H3,(H,17,18,19)
InChIKeyWBRLQHVMHDCWOE-UHFFFAOYSA-N
XLogP3.15
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide
CID 116975461
1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one
CID 116975896
1-[[5-(2,4,6-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one
CID 116975870
1-[3-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]ethanone
CID 163344818
5-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrimidin-2-amine
CID 163343919
N-(azetidin-3-yl)-5-(3,4-dimethylphenyl)pyrimidin-2-amine
CID 116974648
methyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate
CID 116975781
4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid
CID 116975177
N-methyl-N'-[5-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine
CID 116974445
N-[[4-(3,4-dimethylphenyl)phenyl]methyl]acetamide
CID 68720830
4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 70005532
5-(3,4-dimethylphenyl)-3-methylpyridin-2-amine
CID 83170241

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one?
The IUPAC name of 4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one (CID 116975916) is 4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one.
What is the SMILES notation for 4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one?
The canonical SMILES for 4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one is CC(=O)CCNc1ncc(-c2ccc(C)c(C)c2)cn1.
What is the InChIKey of 4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one?
The InChIKey is WBRLQHVMHDCWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-11-4-5-14(8-12(11)2)15-9-18-16(19-10-15)17-7-6-13(3)20/h4-5,8-10H,6-7H2,1-3H3,(H,17,18,19).
What are the key properties of 4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one?
4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one has a molecular weight of 269.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]amino]butan-2-one is sourced from PubChem (CID 116975916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).