1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione

C15H19N3O3 — CID 137035009

IUPAC1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione
SMILESCCCCCCn1c(O)c(C=C2C=CC=N2)c(=O)[nH]c1=O
InChIInChI=1S/C15H19N3O3/c1-2-3-4-5-9-18-14(20)12(13(19)17-15(18)21)10-11-7-6-8-16-11/h6-8,10,20H,2-5,9H2,1H3,(H,17,19,21)
InChIKeyBGKXHDMSLPASSU-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.80
Rot. Bonds6

About 1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione

1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione (PubChem CID 137035009) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione
PubChem CID137035009
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione
SMILESCCCCCCn1c(O)c(C=C2C=CC=N2)c(=O)[nH]c1=O
InChIInChI=1S/C15H19N3O3/c1-2-3-4-5-9-18-14(20)12(13(19)17-15(18)21)10-11-7-6-8-16-11/h6-8,10,20H,2-5,9H2,1H3,(H,17,19,21)
InChIKeyBGKXHDMSLPASSU-UHFFFAOYSA-N
XLogP1.80
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.80
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 1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione (CID 137035009) is 1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione is CCCCCCn1c(O)c(C=C2C=CC=N2)c(=O)[nH]c1=O.
What is the InChIKey of 1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione?
The InChIKey is BGKXHDMSLPASSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-3-4-5-9-18-14(20)12(13(19)17-15(18)21)10-11-7-6-8-16-11/h6-8,10,20H,2-5,9H2,1H3,(H,17,19,21).
What are the key properties of 1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione?
1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione has a molecular weight of 289.33 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 137035009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).