methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate

C21H21BrFN7O5 — CID 90993165

IUPACmethyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@H](Cn2nnc(-c3cc(C(=O)NCc4ccc(F)c(Br)c4)nc(C)n3)n2)CO1
InChIInChI=1S/C21H21BrFN7O5/c1-11-25-16(6-17(26-11)20(31)24-7-12-3-4-15(23)14(22)5-12)19-27-29-30(28-19)8-13-9-35-18(10-34-13)21(32)33-2/h3-6,13,18H,7-10H2,1-2H3,(H,24,31)/t13-,18+/m1/s1
InChIKeyHQCXLUAKNOTOTH-ACJLOTCBSA-N
MW550.35 g/mol
LogP1.23
Rot. Bonds7

About methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate

methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate (PubChem CID 90993165) has the molecular formula C21H21BrFN7O5 and a molecular weight of 550.35 g/mol. Its IUPAC name is methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate
PubChem CID90993165
Molecular FormulaC21H21BrFN7O5
Molecular Weight550.35 g/mol
Exact Mass549.08
IUPAC Namemethyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@H](Cn2nnc(-c3cc(C(=O)NCc4ccc(F)c(Br)c4)nc(C)n3)n2)CO1
InChIInChI=1S/C21H21BrFN7O5/c1-11-25-16(6-17(26-11)20(31)24-7-12-3-4-15(23)14(22)5-12)19-27-29-30(28-19)8-13-9-35-18(10-34-13)21(32)33-2/h3-6,13,18H,7-10H2,1-2H3,(H,24,31)/t13-,18+/m1/s1
InChIKeyHQCXLUAKNOTOTH-ACJLOTCBSA-N
XLogP1.23
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate with MolForge

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Related Compounds

6-[2-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 59487483
6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 25183764
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[2-[[(2S)-morpholin-2-yl]methyl]tetrazol-5-yl]pyrimidine-4-carboxamide
CID 68777056
6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 70265794
(2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid
CID 68727264
tert-butyl (2S)-2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate
CID 141231984
tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate
CID 68772692
6-[2-[[(1S,3R)-3-acetamidocyclopentyl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 68776666
tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate
CID 143754080
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-(3-hydroxy-2-methylpropyl)tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
CID 68774769
6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide
CID 70267829
6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 70268887

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate (CID 90993165) is methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate is COC(=O)[C@@H]1CO[C@H](Cn2nnc(-c3cc(C(=O)NCc4ccc(F)c(Br)c4)nc(C)n3)n2)CO1.
What is the InChIKey of methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate?
The InChIKey is HQCXLUAKNOTOTH-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H21BrFN7O5/c1-11-25-16(6-17(26-11)20(31)24-7-12-3-4-15(23)14(22)5-12)19-27-29-30(28-19)8-13-9-35-18(10-34-13)21(32)33-2/h3-6,13,18H,7-10H2,1-2H3,(H,24,31)/t13-,18+/m1/s1.
What are the key properties of methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate?
methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate has a molecular weight of 550.35 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 90993165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).