1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione

C17H17ClN2O4 — CID 4892005

IUPAC1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C(=O)C=Cc2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17ClN2O4/c1-2-3-10-20-16(23)14(15(22)19-17(20)24)13(21)9-6-11-4-7-12(18)8-5-11/h4-9,23H,2-3,10H2,1H3,(H,19,22,24)
InChIKeyJOXXUXCSAXDYOZ-UHFFFAOYSA-N
MW348.79 g/mol
LogP2.59
Rot. Bonds6

About 1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione

1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 4892005) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID4892005
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C(=O)C=Cc2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17ClN2O4/c1-2-3-10-20-16(23)14(15(22)19-17(20)24)13(21)9-6-11-4-7-12(18)8-5-11/h4-9,23H,2-3,10H2,1H3,(H,19,22,24)
InChIKeyJOXXUXCSAXDYOZ-UHFFFAOYSA-N
XLogP2.59
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26186042
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7504022
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide
CID 29441374
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 26185744
4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid
CID 4887883
N-butyl-6-hydroxy-2,4-dioxo-1-propylpyrimidine-5-carboxamide
CID 66522821
1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 3251903
1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one
CID 54711057
6-hydroxy-5-methyl-1-octylpyrimidine-2,4-dione
CID 112601536
1-decyl-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115948792
6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one
CID 5376224
1-butyl-6-hydroxy-5-(3-methylphenyl)pyrimidine-2,4-dione
CID 115946137

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione (CID 4892005) is 1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(C(=O)C=Cc2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is JOXXUXCSAXDYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-2-3-10-20-16(23)14(15(22)19-17(20)24)13(21)9-6-11-4-7-12(18)8-5-11/h4-9,23H,2-3,10H2,1H3,(H,19,22,24).
What are the key properties of 1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione?
1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 348.79 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 4892005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).