5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione

C15H18N2O3 — CID 11778100

IUPAC5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCCCCOc1cccc(Cc2c[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C15H18N2O3/c1-2-3-7-20-13-6-4-5-11(9-13)8-12-10-16-15(19)17-14(12)18/h4-6,9-10H,2-3,7-8H2,1H3,(H2,16,17,18,19)
InChIKeyFMQFEFYXQLCFBI-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.83
Rot. Bonds6

About 5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione

5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 11778100) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID11778100
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCCCCOc1cccc(Cc2c[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C15H18N2O3/c1-2-3-7-20-13-6-4-5-11(9-13)8-12-10-16-15(19)17-14(12)18/h4-6,9-10H,2-3,7-8H2,1H3,(H2,16,17,18,19)
InChIKeyFMQFEFYXQLCFBI-UHFFFAOYSA-N
XLogP1.83
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 82161239
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CID 43278316
N-[(3-butoxyphenyl)methyl]-2-methylaniline
CID 39369088
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 60517201
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934
N-[(3-butoxyphenyl)methyl]-4-ethylaniline
CID 39384038
N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
CID 54802329
2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one
CID 71201528
[3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate
CID 20608882
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991

Frequently Asked Questions

What is the IUPAC name of 5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione (CID 11778100) is 5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione is CCCCOc1cccc(Cc2c[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of 5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is FMQFEFYXQLCFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-3-7-20-13-6-4-5-11(9-13)8-12-10-16-15(19)17-14(12)18/h4-6,9-10H,2-3,7-8H2,1H3,(H2,16,17,18,19).
What are the key properties of 5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione?
5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 274.32 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11778100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).