6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione

C18H22N2O3 — CID 501413

IUPAC6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione
SMILESC=CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O3/c1-4-10-23-12-20-15(11-14-8-6-5-7-9-14)16(13(2)3)17(21)19-18(20)22/h4-9,13H,1,10-12H2,2-3H3,(H,19,21,22)
InChIKeyHUNSXUYILHLQJK-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.41
Rot. Bonds7

About 6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione

6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione (PubChem CID 501413) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione
PubChem CID501413
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione
SMILESC=CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O3/c1-4-10-23-12-20-15(11-14-8-6-5-7-9-14)16(13(2)3)17(21)19-18(20)22/h4-9,13H,1,10-12H2,2-3H3,(H,19,21,22)
InChIKeyHUNSXUYILHLQJK-UHFFFAOYSA-N
XLogP2.41
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Emivirine
CID 65013
6-(3,5-Dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyluracil
CID 3457
6-Benzyl-1-benzyloxymethyl-5-isopropyl uracil
CID 446515
1-(Allyloxymethyl)-6-(3,5-dimethylbenzyl)-5-ethyl-uracil
CID 501417
6-[(3,5-Dimethylphenyl)methyl]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione
CID 501418
1-(Allyloxymethyl)-6-[(3,5-dimethylphenyl)methyl]-5-isopropyl-pyrimidine-2,4-dione
CID 501423
6-[(3,5-Dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 11078804
6-[(3,5-Dimethylphenyl)methyl]-5-isopropyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione
CID 501424
1-Ethoxymethyl-5-ethyl-6-(3,5-dimethylbenzyl)uracil
CID 453151
6-Benzyl-1-(ethoxymethyl)-5-ethyluracil
CID 460914
6-Benzyl-5-isopropyl-1-(3-methylbut-2-enyloxymethyl)uracil
CID 501414
6-Benzyl-5-isopropyl-1-(2-methylallyloxymethyl)-uracil
CID 501415

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione (CID 501413) is 6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione is C=CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione?
The InChIKey is HUNSXUYILHLQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-4-10-23-12-20-15(11-14-8-6-5-7-9-14)16(13(2)3)17(21)19-18(20)22/h4-9,13H,1,10-12H2,2-3H3,(H,19,21,22).
What are the key properties of 6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione?
6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione has a molecular weight of 314.39 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 501413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).