(2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid

C21H22FN7O6 — CID 68726681

IUPAC(2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid
SMILESCOc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](C(=O)O)CO4)n3)nc(C)n2)ccc1F
InChIInChI=1S/C21H22FN7O6/c1-11-24-15(19-26-28-29(27-19)8-13-9-35-18(10-34-13)21(31)32)6-16(25-11)20(30)23-7-12-3-4-14(22)17(5-12)33-2/h3-6,13,18H,7-10H2,1-2H3,(H,23,30)(H,31,32)/t13-,18-/m0/s1
InChIKeyMWBCZOIEDAFVFG-UGSOOPFHSA-N
MW487.45 g/mol
LogP0.38
Rot. Bonds8

About (2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid

(2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid (PubChem CID 68726681) has the molecular formula C21H22FN7O6 and a molecular weight of 487.45 g/mol. Its IUPAC name is (2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid
PubChem CID68726681
Molecular FormulaC21H22FN7O6
Molecular Weight487.45 g/mol
Exact Mass487.16
IUPAC Name(2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid
SMILESCOc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](C(=O)O)CO4)n3)nc(C)n2)ccc1F
InChIInChI=1S/C21H22FN7O6/c1-11-24-15(19-26-28-29(27-19)8-13-9-35-18(10-34-13)21(31)32)6-16(25-11)20(30)23-7-12-3-4-14(22)17(5-12)33-2/h3-6,13,18H,7-10H2,1-2H3,(H,23,30)(H,31,32)/t13-,18-/m0/s1
InChIKeyMWBCZOIEDAFVFG-UGSOOPFHSA-N
XLogP0.38
TPSA163.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid with MolForge

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Related Compounds

N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
CID 25183622
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2R,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
CID 25183623
6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 25183625
4-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 70266605
4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 127027351
6-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 25147535
MMP13-In-1
CID 25183480
6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 25183764
4-[[5-[6-[(4-Fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid
CID 25183767
4-[2-[[(2R,5R)-5-acetyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 59487457
6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 59487460
6-[2-[[(5S)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 59487463

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid (CID 68726681) is (2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid is COc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](C(=O)O)CO4)n3)nc(C)n2)ccc1F.
What is the InChIKey of (2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid?
The InChIKey is MWBCZOIEDAFVFG-UGSOOPFHSA-N. The full InChI is InChI=1S/C21H22FN7O6/c1-11-24-15(19-26-28-29(27-19)8-13-9-35-18(10-34-13)21(31)32)6-16(25-11)20(30)23-7-12-3-4-14(22)17(5-12)33-2/h3-6,13,18H,7-10H2,1-2H3,(H,23,30)(H,31,32)/t13-,18-/m0/s1.
What are the key properties of (2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid?
(2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid has a molecular weight of 487.45 g/mol, XLogP of 0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid is sourced from PubChem (CID 68726681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).