1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C10H12FIN2O3 — CID 174066539

IUPAC1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2C[C@H](F)[C@@H](CI)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H12FIN2O3/c1-5-4-14(10(16)13-9(5)15)8-2-6(11)7(3-12)17-8/h4,6-8H,2-3H2,1H3,(H,13,15,16)/t6-,7+,8?/m0/s1
InChIKeyNFVROOJBDFPBRE-KJFJCRTCSA-N
MW354.12 g/mol
LogP0.91
Rot. Bonds2

About 1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174066539) has the molecular formula C10H12FIN2O3 and a molecular weight of 354.12 g/mol. Its IUPAC name is 1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID174066539
Molecular FormulaC10H12FIN2O3
Molecular Weight354.12 g/mol
Exact Mass353.99
IUPAC Name1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2C[C@H](F)[C@@H](CI)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H12FIN2O3/c1-5-4-14(10(16)13-9(5)15)8-2-6(11)7(3-12)17-8/h4,6-8H,2-3H2,1H3,(H,13,15,16)/t6-,7+,8?/m0/s1
InChIKeyNFVROOJBDFPBRE-KJFJCRTCSA-N
XLogP0.91
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
1-[(2R,4S)-4-fluoro-5-(sulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90996877
1-[(2R,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57079111
[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 57496821
[3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate
CID 14828088
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(2R,5R)-4-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145514

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174066539) is 1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn(C2C[C@H](F)[C@@H](CI)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NFVROOJBDFPBRE-KJFJCRTCSA-N. The full InChI is InChI=1S/C10H12FIN2O3/c1-5-4-14(10(16)13-9(5)15)8-2-6(11)7(3-12)17-8/h4,6-8H,2-3H2,1H3,(H,13,15,16)/t6-,7+,8?/m0/s1.
What are the key properties of 1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 354.12 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174066539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).