1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C18H18BrN5O4 — CID 118857048

IUPAC1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2C[C@H](n3cc(-c4cccc(Br)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H18BrN5O4/c1-10-7-23(18(27)20-17(10)26)16-6-14(15(9-25)28-16)24-8-13(21-22-24)11-3-2-4-12(19)5-11/h2-5,7-8,14-16,25H,6,9H2,1H3,(H,20,26,27)/t14-,15+,16?/m0/s1
InChIKeyRAJUHUAPYXWGHM-QMRHZFGWSA-N
MW448.28 g/mol
LogP1.39
Rot. Bonds4

About 1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 118857048) has the molecular formula C18H18BrN5O4 and a molecular weight of 448.28 g/mol. Its IUPAC name is 1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID118857048
Molecular FormulaC18H18BrN5O4
Molecular Weight448.28 g/mol
Exact Mass447.05
IUPAC Name1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2C[C@H](n3cc(-c4cccc(Br)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H18BrN5O4/c1-10-7-23(18(27)20-17(10)26)16-6-14(15(9-25)28-16)24-8-13(21-22-24)11-3-2-4-12(19)5-11/h2-5,7-8,14-16,25H,6,9H2,1H3,(H,20,26,27)/t14-,15+,16?/m0/s1
InChIKeyRAJUHUAPYXWGHM-QMRHZFGWSA-N
XLogP1.39
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,4S)-5-(hydroxymethyl)-4-(4-pyridin-2-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 46197453
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 72712496
1-[(4S,5S)-5-(hydroxymethyl)-4-(4-propyltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118861454
1-[(4S,5S)-5-(hydroxymethyl)-4-(4-pentyltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118857050
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11341745
1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid
CID 177260691
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-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,5S)-5-(hydroxymethyl)-4-(5-methyltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145631
1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14035977
1-[(2R,5R)-4-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145514
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 118857048) is 1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn(C2C[C@H](n3cc(-c4cccc(Br)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is RAJUHUAPYXWGHM-QMRHZFGWSA-N. The full InChI is InChI=1S/C18H18BrN5O4/c1-10-7-23(18(27)20-17(10)26)16-6-14(15(9-25)28-16)24-8-13(21-22-24)11-3-2-4-12(19)5-11/h2-5,7-8,14-16,25H,6,9H2,1H3,(H,20,26,27)/t14-,15+,16?/m0/s1.
What are the key properties of 1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 448.28 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 118857048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).