6-(3-ethyl-4-methylanilino)-3-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione

C22H33N3O3 — CID 11531174

IUPAC6-(3-ethyl-4-methylanilino)-3-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCCCCCCO)c(=O)[nH]2)ccc1C
InChIInChI=1S/C22H33N3O3/c1-3-18-15-19(12-11-17(18)2)23-20-16-21(27)25(22(28)24-20)13-9-7-5-4-6-8-10-14-26/h11-12,15-16,23,26H,3-10,13-14H2,1-2H3,(H,24,28)
InChIKeyYOIOURJZDWHVRD-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.87
Rot. Bonds12

About 6-(3-ethyl-4-methylanilino)-3-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione

6-(3-ethyl-4-methylanilino)-3-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione (PubChem CID 11531174) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione
PubChem CID11531174
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name6-(3-ethyl-4-methylanilino)-3-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCCCCCCO)c(=O)[nH]2)ccc1C
InChIInChI=1S/C22H33N3O3/c1-3-18-15-19(12-11-17(18)2)23-20-16-21(27)25(22(28)24-20)13-9-7-5-4-6-8-10-14-26/h11-12,15-16,23,26H,3-10,13-14H2,1-2H3,(H,24,28)
InChIKeyYOIOURJZDWHVRD-UHFFFAOYSA-N
XLogP3.87
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.87
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-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione (CID 11531174) is 6-(3-ethyl-4-methylanilino)-3-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCCCCCCCO)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione?
The InChIKey is YOIOURJZDWHVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-3-18-15-19(12-11-17(18)2)23-20-16-21(27)25(22(28)24-20)13-9-7-5-4-6-8-10-14-26/h11-12,15-16,23,26H,3-10,13-14H2,1-2H3,(H,24,28).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione has a molecular weight of 387.52 g/mol, XLogP of 3.87, 12 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-(9-hydroxynonyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11531174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).