N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide

C17H20FIN4O6 — CID 25108961

IUPACN-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(=O)NOCC[C@H](O)CO)c(=O)n(C)c1=O
InChIInChI=1S/C17H20FIN4O6/c1-22-14(20-12-4-3-9(19)7-11(12)18)13(16(27)23(2)17(22)28)15(26)21-29-6-5-10(25)8-24/h3-4,7,10,20,24-25H,5-6,8H2,1-2H3,(H,21,26)/t10-/m0/s1
InChIKeyQBKMTEWQCPSMFN-JTQLQIEISA-N
MW522.27 g/mol
LogP-0.02
Rot. Bonds8

About N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide

N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide (PubChem CID 25108961) has the molecular formula C17H20FIN4O6 and a molecular weight of 522.27 g/mol. Its IUPAC name is N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
PubChem CID25108961
Molecular FormulaC17H20FIN4O6
Molecular Weight522.27 g/mol
Exact Mass522.04
IUPAC NameN-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(=O)NOCC[C@H](O)CO)c(=O)n(C)c1=O
InChIInChI=1S/C17H20FIN4O6/c1-22-14(20-12-4-3-9(19)7-11(12)18)13(16(27)23(2)17(22)28)15(26)21-29-6-5-10(25)8-24/h3-4,7,10,20,24-25H,5-6,8H2,1-2H3,(H,21,26)/t10-/m0/s1
InChIKeyQBKMTEWQCPSMFN-JTQLQIEISA-N
XLogP-0.02
TPSA134.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 67523092
N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-(fluoromethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide;N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(2-fluoro-4-iodoanilino)-1-(fluoromethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 159116067
N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-(fluoromethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide;N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(2-fluoro-4-iodoanilino)-1-(fluoromethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide;methane
CID 158459865
[2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate
CID 25109799
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
N-[(2R)-2,4-dihydroxybutoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25124822
6-(2-fluoro-4-iodoanilino)-N-(2-methoxyethoxy)-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 86712551
6-(2-fluoro-4-iodoanilino)-5-(furan-2-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
CID 25109796
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide
CID 22286512
5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide
CID 24784164
2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate
CID 89307323

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide?
The IUPAC name of N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide (CID 25108961) is N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide is Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCC[C@H](O)CO)c(=O)n(C)c1=O.
What is the InChIKey of N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide?
The InChIKey is QBKMTEWQCPSMFN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20FIN4O6/c1-22-14(20-12-4-3-9(19)7-11(12)18)13(16(27)23(2)17(22)28)15(26)21-29-6-5-10(25)8-24/h3-4,7,10,20,24-25H,5-6,8H2,1-2H3,(H,21,26)/t10-/m0/s1.
What are the key properties of N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide?
N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide has a molecular weight of 522.27 g/mol, XLogP of -0.02, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 25108961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).