2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid

C20H14FN3O3 — CID 175129325

IUPAC2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCc3cccc(C#N)c3F)cc2)ncc1C(=O)O
InChIInChI=1S/C20H14FN3O3/c1-12-17(20(25)26)10-23-19(24-12)13-5-7-16(8-6-13)27-11-15-4-2-3-14(9-22)18(15)21/h2-8,10H,11H2,1H3,(H,25,26)
InChIKeyQVNVYWLNZZKEAD-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.74
Rot. Bonds5

About 2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid

2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 175129325) has the molecular formula C20H14FN3O3 and a molecular weight of 363.35 g/mol. Its IUPAC name is 2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID175129325
Molecular FormulaC20H14FN3O3
Molecular Weight363.35 g/mol
Exact Mass363.10
IUPAC Name2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCc3cccc(C#N)c3F)cc2)ncc1C(=O)O
InChIInChI=1S/C20H14FN3O3/c1-12-17(20(25)26)10-23-19(24-12)13-5-7-16(8-6-13)27-11-15-4-2-3-14(9-22)18(15)21/h2-8,10H,11H2,1H3,(H,25,26)
InChIKeyQVNVYWLNZZKEAD-UHFFFAOYSA-N
XLogP3.74
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid
CID 156772043
2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid
CID 156772067
2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 30031621
2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 103912173
2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 103886683
3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107116283
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102
4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673922
2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid
CID 107113957
3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114258
2-fluoro-3-[(3-hydroxyphenoxy)methyl]benzonitrile
CID 107118700
1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 107118637

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid (CID 175129325) is 2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(-c2ccc(OCc3cccc(C#N)c3F)cc2)ncc1C(=O)O.
What is the InChIKey of 2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is QVNVYWLNZZKEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3/c1-12-17(20(25)26)10-23-19(24-12)13-5-7-16(8-6-13)27-11-15-4-2-3-14(9-22)18(15)21/h2-8,10H,11H2,1H3,(H,25,26).
What are the key properties of 2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid?
2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 363.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 175129325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).