1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione

C16H21N3O3 — CID 10733238

IUPAC1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione
SMILESO=c1cc(NCCCCc2ccccc2)n(CCO)c(=O)[nH]1
InChIInChI=1S/C16H21N3O3/c20-11-10-19-14(12-15(21)18-16(19)22)17-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,12,17,20H,4-5,8-11H2,(H,18,21,22)
InChIKeyKFGIMMJOOIXLRD-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.96
Rot. Bonds8

About 1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione

1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione (PubChem CID 10733238) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione
PubChem CID10733238
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione
SMILESO=c1cc(NCCCCc2ccccc2)n(CCO)c(=O)[nH]1
InChIInChI=1S/C16H21N3O3/c20-11-10-19-14(12-15(21)18-16(19)22)17-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,12,17,20H,4-5,8-11H2,(H,18,21,22)
InChIKeyKFGIMMJOOIXLRD-UHFFFAOYSA-N
XLogP0.96
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.96
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 1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione?
The IUPAC name of 1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione (CID 10733238) is 1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione is O=c1cc(NCCCCc2ccccc2)n(CCO)c(=O)[nH]1.
What is the InChIKey of 1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione?
The InChIKey is KFGIMMJOOIXLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-11-10-19-14(12-15(21)18-16(19)22)17-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,12,17,20H,4-5,8-11H2,(H,18,21,22).
What are the key properties of 1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione?
1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione has a molecular weight of 303.36 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-6-(4-phenylbutylamino)pyrimidine-2,4-dione is sourced from PubChem (CID 10733238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).