5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione

C17H18N2O2 — CID 46915229

IUPAC5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione
SMILESCCCCCc1ccc(C#Cc2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H18N2O2/c1-2-3-4-5-13-6-8-14(9-7-13)10-11-15-12-18-17(21)19-16(15)20/h6-9,12H,2-5H2,1H3,(H2,18,19,20,21)
InChIKeyJDDUKWJGFGDBAL-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.20
Rot. Bonds4

About 5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione

5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione (PubChem CID 46915229) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione
PubChem CID46915229
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione
SMILESCCCCCc1ccc(C#Cc2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H18N2O2/c1-2-3-4-5-13-6-8-14(9-7-13)10-11-15-12-18-17(21)19-16(15)20/h6-9,12H,2-5H2,1H3,(H2,18,19,20,21)
InChIKeyJDDUKWJGFGDBAL-UHFFFAOYSA-N
XLogP2.20
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione
CID 15673477
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione
CID 10658057
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
4-[2-(4-fluorophenyl)ethynyl]-2-methyl-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 100957955
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne
CID 101477743

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione (CID 46915229) is 5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione is CCCCCc1ccc(C#Cc2c[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione?
The InChIKey is JDDUKWJGFGDBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-3-4-5-13-6-8-14(9-7-13)10-11-15-12-18-17(21)19-16(15)20/h6-9,12H,2-5H2,1H3,(H2,18,19,20,21).
What are the key properties of 5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione?
5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione has a molecular weight of 282.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 46915229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).