6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione

C18H20FIN4O3 — CID 58374880

IUPAC6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione
SMILESCn1c(Cc2ccc(I)cc2F)c(C(=O)N2CCNCC2)c(=O)n(C)c1=O
InChIInChI=1S/C18H20FIN4O3/c1-22-14(9-11-3-4-12(20)10-13(11)19)15(16(25)23(2)18(22)27)17(26)24-7-5-21-6-8-24/h3-4,10,21H,5-9H2,1-2H3
InChIKeyBYXKNBITYAQIMH-UHFFFAOYSA-N
MW486.29 g/mol
LogP0.46
Rot. Bonds3

About 6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione

6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione (PubChem CID 58374880) has the molecular formula C18H20FIN4O3 and a molecular weight of 486.29 g/mol. Its IUPAC name is 6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione
PubChem CID58374880
Molecular FormulaC18H20FIN4O3
Molecular Weight486.29 g/mol
Exact Mass486.06
IUPAC Name6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione
SMILESCn1c(Cc2ccc(I)cc2F)c(C(=O)N2CCNCC2)c(=O)n(C)c1=O
InChIInChI=1S/C18H20FIN4O3/c1-22-14(9-11-3-4-12(20)10-13(11)19)15(16(25)23(2)18(22)27)17(26)24-7-5-21-6-8-24/h3-4,10,21H,5-9H2,1-2H3
InChIKeyBYXKNBITYAQIMH-UHFFFAOYSA-N
XLogP0.46
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.29
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-3-ethyl-6-[(2-fluoro-4-iodophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 58374888
4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen
CID 161063064
(2,6-difluoro-3-methylphenyl)-piperazin-1-ylmethanone
CID 82814419
3-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-1-methylpyridin-2-one
CID 58368295
[2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate
CID 25109799
6-(2-fluoro-4-iodoanilino)-5-(4-hydroxy-1,2-oxazolidine-2-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
CID 25108959
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534
(1,5-dimethylpyrrol-2-yl)-piperazin-1-ylmethanone
CID 28788625
(2,4-difluoro-6-hydroxyphenyl)-piperazin-1-ylmethanone
CID 82511555
S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride
CID 87713925
2-(3-iodophenyl)-1-piperazin-1-ylethanone
CID 119400955
(2-fluoro-5-methylphenyl)-piperazin-1-ylmethanone
CID 62514775

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione?
The IUPAC name of 6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione (CID 58374880) is 6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione is Cn1c(Cc2ccc(I)cc2F)c(C(=O)N2CCNCC2)c(=O)n(C)c1=O.
What is the InChIKey of 6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione?
The InChIKey is BYXKNBITYAQIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FIN4O3/c1-22-14(9-11-3-4-12(20)10-13(11)19)15(16(25)23(2)18(22)27)17(26)24-7-5-21-6-8-24/h3-4,10,21H,5-9H2,1-2H3.
What are the key properties of 6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione?
6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione has a molecular weight of 486.29 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-5-(piperazine-1-carbonyl)pyrimidine-2,4-dione is sourced from PubChem (CID 58374880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).