1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione

C10H13FN2O4 — CID 22853695

IUPAC1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO)[C@H]2CF)c(=O)[nH]c1=O
InChIInChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-8(5)15)9-6(2-11)7(4-14)17-9/h3,6-7,9,14H,2,4H2,1H3,(H,12,15,16)/t6-,7-,9-/m1/s1
InChIKeyPRBYQHZRPAHMJK-ZXFLCMHBSA-N
MW244.22 g/mol
LogP-0.68
Rot. Bonds3

About 1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 22853695) has the molecular formula C10H13FN2O4 and a molecular weight of 244.22 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID22853695
Molecular FormulaC10H13FN2O4
Molecular Weight244.22 g/mol
Exact Mass244.09
IUPAC Name1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO)[C@H]2CF)c(=O)[nH]c1=O
InChIInChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-8(5)15)9-6(2-11)7(4-14)17-9/h3,6-7,9,14H,2,4H2,1H3,(H,12,15,16)/t6-,7-,9-/m1/s1
InChIKeyPRBYQHZRPAHMJK-ZXFLCMHBSA-N
XLogP-0.68
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23353423
1-[(2R,3R,4R,5S)-4-(aminomethyl)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 5273626
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(1R,2S,4S,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98140360
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10781233
1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 163539028
1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10068562

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione (CID 22853695) is 1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](CO)[C@H]2CF)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is PRBYQHZRPAHMJK-ZXFLCMHBSA-N. The full InChI is InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-8(5)15)9-6(2-11)7(4-14)17-9/h3,6-7,9,14H,2,4H2,1H3,(H,12,15,16)/t6-,7-,9-/m1/s1.
What are the key properties of 1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 244.22 g/mol, XLogP of -0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 22853695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).