3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione

C17H23N3O3 — CID 10852967

IUPAC3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione
SMILESCOCCn1c(=O)cc(NCCCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C17H23N3O3/c1-23-12-11-20-16(21)13-15(19-17(20)22)18-10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,13,18H,5-6,9-12H2,1H3,(H,19,22)
InChIKeyZJXPKRINZLTIAQ-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.62
Rot. Bonds9

About 3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione

3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione (PubChem CID 10852967) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione
PubChem CID10852967
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione
SMILESCOCCn1c(=O)cc(NCCCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C17H23N3O3/c1-23-12-11-20-16(21)13-15(19-17(20)22)18-10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,13,18H,5-6,9-12H2,1H3,(H,19,22)
InChIKeyZJXPKRINZLTIAQ-UHFFFAOYSA-N
XLogP1.62
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
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 3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione (CID 10852967) is 3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione is COCCn1c(=O)cc(NCCCCc2ccccc2)[nH]c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione?
The InChIKey is ZJXPKRINZLTIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-23-12-11-20-16(21)13-15(19-17(20)22)18-10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,13,18H,5-6,9-12H2,1H3,(H,19,22).
What are the key properties of 3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione?
3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione has a molecular weight of 317.39 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10852967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).