4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid

C22H24FN7O3 — CID 146156448

IUPAC4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2nnn(CC3CCC(C(=O)O)CC3)n2)nc(C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C22H24FN7O3/c1-13-10-18(26-20(25-13)21(31)24-11-14-4-8-17(23)9-5-14)19-27-29-30(28-19)12-15-2-6-16(7-3-15)22(32)33/h4-5,8-10,15-16H,2-3,6-7,11-12H2,1H3,(H,24,31)(H,32,33)
InChIKeyGYNGSCOXJBZJSQ-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.40
Rot. Bonds7

About 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid

4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 146156448) has the molecular formula C22H24FN7O3 and a molecular weight of 453.48 g/mol. Its IUPAC name is 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID146156448
Molecular FormulaC22H24FN7O3
Molecular Weight453.48 g/mol
Exact Mass453.19
IUPAC Name4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2nnn(CC3CCC(C(=O)O)CC3)n2)nc(C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C22H24FN7O3/c1-13-10-18(26-20(25-13)21(31)24-11-14-4-8-17(23)9-5-14)19-27-29-30(28-19)12-15-2-6-16(7-3-15)22(32)33/h4-5,8-10,15-16H,2-3,6-7,11-12H2,1H3,(H,24,31)(H,32,33)
InChIKeyGYNGSCOXJBZJSQ-UHFFFAOYSA-N
XLogP2.40
TPSA135.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid (CID 146156448) is 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid is Cc1cc(-c2nnn(CC3CCC(C(=O)O)CC3)n2)nc(C(=O)NCc2ccc(F)cc2)n1.
What is the InChIKey of 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GYNGSCOXJBZJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O3/c1-13-10-18(26-20(25-13)21(31)24-11-14-4-8-17(23)9-5-14)19-27-29-30(28-19)12-15-2-6-16(7-3-15)22(32)33/h4-5,8-10,15-16H,2-3,6-7,11-12H2,1H3,(H,24,31)(H,32,33).
What are the key properties of 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 453.48 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146156448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).