1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione

C19H21ClN2O3 — CID 54105155

IUPAC1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(CC=CCCl)c(=O)[nH]c1=O
InChIInChI=1S/C19H21ClN2O3/c1-4-15-16(17(23)14-10-12(2)9-13(3)11-14)22(8-6-5-7-20)19(25)21-18(15)24/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,24,25)
InChIKeyNDFPPDBTHLGMNY-UHFFFAOYSA-N
MW360.84 g/mol
LogP2.74
Rot. Bonds6

About 1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione

1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione (PubChem CID 54105155) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
PubChem CID54105155
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(CC=CCCl)c(=O)[nH]c1=O
InChIInChI=1S/C19H21ClN2O3/c1-4-15-16(17(23)14-10-12(2)9-13(3)11-14)22(8-6-5-7-20)19(25)21-18(15)24/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,24,25)
InChIKeyNDFPPDBTHLGMNY-UHFFFAOYSA-N
XLogP2.74
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione (CID 54105155) is 1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione is CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC=CCCl)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The InChIKey is NDFPPDBTHLGMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-4-15-16(17(23)14-10-12(2)9-13(3)11-14)22(8-6-5-7-20)19(25)21-18(15)24/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,24,25).
What are the key properties of 1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione has a molecular weight of 360.84 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 54105155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).