2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid

C19H13N3O4 — CID 175136021

IUPAC2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESN#Cc1cccc(COc2ccccc2-c2nc(C(=O)O)cc(=O)[nH]2)c1
InChIInChI=1S/C19H13N3O4/c20-10-12-4-3-5-13(8-12)11-26-16-7-2-1-6-14(16)18-21-15(19(24)25)9-17(23)22-18/h1-9H,11H2,(H,24,25)(H,21,22,23)
InChIKeyTULYZNQEPCAMHZ-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.59
Rot. Bonds5

About 2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid

2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 175136021) has the molecular formula C19H13N3O4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID175136021
Molecular FormulaC19H13N3O4
Molecular Weight347.33 g/mol
Exact Mass347.09
IUPAC Name2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESN#Cc1cccc(COc2ccccc2-c2nc(C(=O)O)cc(=O)[nH]2)c1
InChIInChI=1S/C19H13N3O4/c20-10-12-4-3-5-13(8-12)11-26-16-7-2-1-6-14(16)18-21-15(19(24)25)9-17(23)22-18/h1-9H,11H2,(H,24,25)(H,21,22,23)
InChIKeyTULYZNQEPCAMHZ-UHFFFAOYSA-N
XLogP2.59
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 175123901
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
CID 24695620
3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
3-hydroxy-5-(2-phenylmethoxyphenyl)benzonitrile
CID 53220231
1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 141425554
3-chloro-2-[(3-cyanophenyl)methoxy]benzoic acid
CID 115955877
3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile
CID 60623214
3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile
CID 161048194
3-[(2-cyanophenoxy)methyl]benzoic acid
CID 24708246
3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile
CID 60908416
2-[2-[(3-methoxyphenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 168551873

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 175136021) is 2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is N#Cc1cccc(COc2ccccc2-c2nc(C(=O)O)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is TULYZNQEPCAMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4/c20-10-12-4-3-5-13(8-12)11-26-16-7-2-1-6-14(16)18-21-15(19(24)25)9-17(23)22-18/h1-9H,11H2,(H,24,25)(H,21,22,23).
What are the key properties of 2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 347.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 175136021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).