1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione

C20H22FN5O5 — CID 72710068

IUPAC1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione
SMILESCc1ccc(Cn2cc(Cn3c(=O)c(F)cn(C4OC(C)C(O)C4O)c3=O)nn2)cc1
InChIInChI=1S/C20H22FN5O5/c1-11-3-5-13(6-4-11)7-24-8-14(22-23-24)9-25-18(29)15(21)10-26(20(25)30)19-17(28)16(27)12(2)31-19/h3-6,8,10,12,16-17,19,27-28H,7,9H2,1-2H3
InChIKeySRNNZNGKOLSCKY-UHFFFAOYSA-N
MW431.42 g/mol
LogP-0.22
Rot. Bonds5

About 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione

1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione (PubChem CID 72710068) has the molecular formula C20H22FN5O5 and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione
PubChem CID72710068
Molecular FormulaC20H22FN5O5
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione
SMILESCc1ccc(Cn2cc(Cn3c(=O)c(F)cn(C4OC(C)C(O)C4O)c3=O)nn2)cc1
InChIInChI=1S/C20H22FN5O5/c1-11-3-5-13(6-4-11)7-24-8-14(22-23-24)9-25-18(29)15(21)10-26(20(25)30)19-17(28)16(27)12(2)31-19/h3-6,8,10,12,16-17,19,27-28H,7,9H2,1-2H3
InChIKeySRNNZNGKOLSCKY-UHFFFAOYSA-N
XLogP-0.22
TPSA124.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione (CID 72710068) is 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione is Cc1ccc(Cn2cc(Cn3c(=O)c(F)cn(C4OC(C)C(O)C4O)c3=O)nn2)cc1.
What is the InChIKey of 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is SRNNZNGKOLSCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O5/c1-11-3-5-13(6-4-11)7-24-8-14(22-23-24)9-25-18(29)15(21)10-26(20(25)30)19-17(28)16(27)12(2)31-19/h3-6,8,10,12,16-17,19,27-28H,7,9H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 431.42 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 72710068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).