6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione

C17H23N3O3 — CID 51108547

IUPAC6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCC(O)CN(Cc1cc(=O)n(C)c(=O)n1C)c1ccccc1
InChIInChI=1S/C17H23N3O3/c1-4-15(21)12-20(13-8-6-5-7-9-13)11-14-10-16(22)19(3)17(23)18(14)2/h5-10,15,21H,4,11-12H2,1-3H3
InChIKeyGRMQLSARMACQCT-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.86
Rot. Bonds6

About 6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione

6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 51108547) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID51108547
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCC(O)CN(Cc1cc(=O)n(C)c(=O)n1C)c1ccccc1
InChIInChI=1S/C17H23N3O3/c1-4-15(21)12-20(13-8-6-5-7-9-13)11-14-10-16(22)19(3)17(23)18(14)2/h5-10,15,21H,4,11-12H2,1-3H3
InChIKeyGRMQLSARMACQCT-UHFFFAOYSA-N
XLogP0.86
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 51108547) is 6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione is CCC(O)CN(Cc1cc(=O)n(C)c(=O)n1C)c1ccccc1.
What is the InChIKey of 6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is GRMQLSARMACQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-4-15(21)12-20(13-8-6-5-7-9-13)11-14-10-16(22)19(3)17(23)18(14)2/h5-10,15,21H,4,11-12H2,1-3H3.
What are the key properties of 6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 317.39 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 51108547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).