1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea

C25H25FN6O4 — CID 90814505

IUPAC1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea
SMILESCc1noc(C)c1NC(=O)NC1COC(Cc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
InChIInChI=1S/C25H25FN6O4/c1-14-22(15(2)36-32-14)31-25(33)28-19-12-34-21(35-13-19)11-20-29-23(16-3-5-18(26)6-4-16)24(30-20)17-7-9-27-10-8-17/h3-10,19,21H,11-13H2,1-2H3,(H,29,30)(H2,28,31,33)
InChIKeyGBMWQTWCZHIXOB-UHFFFAOYSA-N
MW492.51 g/mol
LogP3.99
Rot. Bonds6

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea (PubChem CID 90814505) has the molecular formula C25H25FN6O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea
PubChem CID90814505
Molecular FormulaC25H25FN6O4
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea
SMILESCc1noc(C)c1NC(=O)NC1COC(Cc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
InChIInChI=1S/C25H25FN6O4/c1-14-22(15(2)36-32-14)31-25(33)28-19-12-34-21(35-13-19)11-20-29-23(16-3-5-18(26)6-4-16)24(30-20)17-7-9-27-10-8-17/h3-10,19,21H,11-13H2,1-2H3,(H,29,30)(H2,28,31,33)
InChIKeyGBMWQTWCZHIXOB-UHFFFAOYSA-N
XLogP3.99
TPSA127.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]urea
CID 22255459
2-amino-N-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-4-yl]acetamide
CID 22254858
N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide
CID 90824795
2-[[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(3-methoxypropyl)-1,3-dioxane-5-carboxamide
CID 54195147
2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide
CID 70023710
[2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 54472044
2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide
CID 54147221
N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide
CID 91329485
4-[2-(3-chloropropyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine
CID 15429031
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpiperidin-4-yl)urea
CID 52887488
N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 47083879
2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide
CID 54219466

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea?
The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea (CID 90814505) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea is Cc1noc(C)c1NC(=O)NC1COC(Cc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1.
What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea?
The InChIKey is GBMWQTWCZHIXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4/c1-14-22(15(2)36-32-14)31-25(33)28-19-12-34-21(35-13-19)11-20-29-23(16-3-5-18(26)6-4-16)24(30-20)17-7-9-27-10-8-17/h3-10,19,21H,11-13H2,1-2H3,(H,29,30)(H2,28,31,33).
What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea?
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea has a molecular weight of 492.51 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]urea is sourced from PubChem (CID 90814505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).