6-(3-ethyl-4-methylanilino)-3-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione

C21H31N3O3 — CID 10215777

IUPAC6-(3-ethyl-4-methylanilino)-3-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCCCCCO)c(=O)[nH]2)ccc1C
InChIInChI=1S/C21H31N3O3/c1-3-17-14-18(11-10-16(17)2)22-19-15-20(26)24(21(27)23-19)12-8-6-4-5-7-9-13-25/h10-11,14-15,22,25H,3-9,12-13H2,1-2H3,(H,23,27)
InChIKeyNUPMGLYRZDFVFI-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.48
Rot. Bonds11

About 6-(3-ethyl-4-methylanilino)-3-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione

6-(3-ethyl-4-methylanilino)-3-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione (PubChem CID 10215777) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione
PubChem CID10215777
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name6-(3-ethyl-4-methylanilino)-3-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCCCCCO)c(=O)[nH]2)ccc1C
InChIInChI=1S/C21H31N3O3/c1-3-17-14-18(11-10-16(17)2)22-19-15-20(26)24(21(27)23-19)12-8-6-4-5-7-9-13-25/h10-11,14-15,22,25H,3-9,12-13H2,1-2H3,(H,23,27)
InChIKeyNUPMGLYRZDFVFI-UHFFFAOYSA-N
XLogP3.48
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.48
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-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione (CID 10215777) is 6-(3-ethyl-4-methylanilino)-3-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCCCCCCO)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione?
The InChIKey is NUPMGLYRZDFVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-3-17-14-18(11-10-16(17)2)22-19-15-20(26)24(21(27)23-19)12-8-6-4-5-7-9-13-25/h10-11,14-15,22,25H,3-9,12-13H2,1-2H3,(H,23,27).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione has a molecular weight of 373.50 g/mol, XLogP of 3.48, 11 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-(8-hydroxyoctyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10215777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).