6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione

C17H23N3O3 — CID 10448521

IUPAC6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C
InChIInChI=1S/C17H23N3O3/c1-3-13-10-14(7-6-12(13)2)18-15-11-16(22)20(17(23)19-15)8-4-5-9-21/h6-7,10-11,18,21H,3-5,8-9H2,1-2H3,(H,19,23)
InChIKeyDKZBKKHAGYCGJG-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.92
Rot. Bonds7

About 6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione

6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione (PubChem CID 10448521) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione
PubChem CID10448521
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C
InChIInChI=1S/C17H23N3O3/c1-3-13-10-14(7-6-12(13)2)18-15-11-16(22)20(17(23)19-15)8-4-5-9-21/h6-7,10-11,18,21H,3-5,8-9H2,1-2H3,(H,19,23)
InChIKeyDKZBKKHAGYCGJG-UHFFFAOYSA-N
XLogP1.92
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione (CID 10448521) is 6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione?
The InChIKey is DKZBKKHAGYCGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-3-13-10-14(7-6-12(13)2)18-15-11-16(22)20(17(23)19-15)8-4-5-9-21/h6-7,10-11,18,21H,3-5,8-9H2,1-2H3,(H,19,23).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione has a molecular weight of 317.39 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-methylanilino)-3-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10448521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).