4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid

C13H9N3O3 — CID 114213820

IUPAC4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid
SMILESN#CCc1ccc(Oc2ncncc2C(=O)O)cc1
InChIInChI=1S/C13H9N3O3/c14-6-5-9-1-3-10(4-2-9)19-12-11(13(17)18)7-15-8-16-12/h1-4,7-8H,5H2,(H,17,18)
InChIKeyYJPKFBKSWRXYHM-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.03
Rot. Bonds4

About 4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid

4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid (PubChem CID 114213820) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid
PubChem CID114213820
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid
SMILESN#CCc1ccc(Oc2ncncc2C(=O)O)cc1
InChIInChI=1S/C13H9N3O3/c14-6-5-9-1-3-10(4-2-9)19-12-11(13(17)18)7-15-8-16-12/h1-4,7-8H,5H2,(H,17,18)
InChIKeyYJPKFBKSWRXYHM-UHFFFAOYSA-N
XLogP2.03
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile
CID 66319114
2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile
CID 79916294
4-(4-chloro-3-fluorophenoxy)pyrimidine-5-carboxylic acid
CID 114213929
5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid
CID 28952454
2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile
CID 9108653
2-chloro-5-(5-chloropyrimidin-4-yl)oxybenzoic acid
CID 106502849
3-[4-(cyanomethyl)phenoxy]propanoic acid
CID 16772282
4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid
CID 107677397
2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile
CID 80864617
4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid
CID 63077037
4-(cyanomethyl)-2-ethoxybenzoic acid
CID 21261767
4-[[(4-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103240110

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid (CID 114213820) is 4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid is N#CCc1ccc(Oc2ncncc2C(=O)O)cc1.
What is the InChIKey of 4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid?
The InChIKey is YJPKFBKSWRXYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c14-6-5-9-1-3-10(4-2-9)19-12-11(13(17)18)7-15-8-16-12/h1-4,7-8H,5H2,(H,17,18).
What are the key properties of 4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid?
4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid has a molecular weight of 255.23 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyanomethyl)phenoxy]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114213820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).