5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione

C16H21N3O2 — CID 10565219

IUPAC5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione
SMILESCCc1c(NCCCCc2ccccc2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C16H21N3O2/c1-2-13-14(18-16(21)19-15(13)20)17-11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H3,17,18,19,20,21)
InChIKeyQAOKLMOJRXYLSR-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.06
Rot. Bonds7

About 5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione

5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione (PubChem CID 10565219) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione
PubChem CID10565219
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione
SMILESCCc1c(NCCCCc2ccccc2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C16H21N3O2/c1-2-13-14(18-16(21)19-15(13)20)17-11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H3,17,18,19,20,21)
InChIKeyQAOKLMOJRXYLSR-UHFFFAOYSA-N
XLogP2.06
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione (CID 10565219) is 5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione is CCc1c(NCCCCc2ccccc2)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione?
The InChIKey is QAOKLMOJRXYLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-13-14(18-16(21)19-15(13)20)17-11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H3,17,18,19,20,21).
What are the key properties of 5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione?
5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione has a molecular weight of 287.36 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10565219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).