3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione

C19H19BrFN5O5 — CID 72710071

IUPAC3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
SMILESCC1OC(n2cc(F)c(=O)n(Cc3cn(Cc4ccccc4Br)nn3)c2=O)C(O)C1O
InChIInChI=1S/C19H19BrFN5O5/c1-10-15(27)16(28)18(31-10)26-9-14(21)17(29)25(19(26)30)8-12-7-24(23-22-12)6-11-4-2-3-5-13(11)20/h2-5,7,9-10,15-16,18,27-28H,6,8H2,1H3
InChIKeyMFQVBBOIMBCCQD-UHFFFAOYSA-N
MW496.29 g/mol
LogP0.24
Rot. Bonds5

About 3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione

3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione (PubChem CID 72710071) has the molecular formula C19H19BrFN5O5 and a molecular weight of 496.29 g/mol. Its IUPAC name is 3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
PubChem CID72710071
Molecular FormulaC19H19BrFN5O5
Molecular Weight496.29 g/mol
Exact Mass495.06
IUPAC Name3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
SMILESCC1OC(n2cc(F)c(=O)n(Cc3cn(Cc4ccccc4Br)nn3)c2=O)C(O)C1O
InChIInChI=1S/C19H19BrFN5O5/c1-10-15(27)16(28)18(31-10)26-9-14(21)17(29)25(19(26)30)8-12-7-24(23-22-12)6-11-4-2-3-5-13(11)20/h2-5,7,9-10,15-16,18,27-28H,6,8H2,1H3
InChIKeyMFQVBBOIMBCCQD-UHFFFAOYSA-N
XLogP0.24
TPSA124.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.29
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione (CID 72710071) is 3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione is CC1OC(n2cc(F)c(=O)n(Cc3cn(Cc4ccccc4Br)nn3)c2=O)C(O)C1O.
What is the InChIKey of 3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione?
The InChIKey is MFQVBBOIMBCCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN5O5/c1-10-15(27)16(28)18(31-10)26-9-14(21)17(29)25(19(26)30)8-12-7-24(23-22-12)6-11-4-2-3-5-13(11)20/h2-5,7,9-10,15-16,18,27-28H,6,8H2,1H3.
What are the key properties of 3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione?
3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione has a molecular weight of 496.29 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 72710071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).