2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid

C20H14ClN3O3 — CID 156772043

IUPAC2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2cccc(OCc3cccc(C#N)c3Cl)c2)ncc1C(=O)O
InChIInChI=1S/C20H14ClN3O3/c1-12-17(20(25)26)10-23-19(24-12)13-4-3-7-16(8-13)27-11-15-6-2-5-14(9-22)18(15)21/h2-8,10H,11H2,1H3,(H,25,26)
InChIKeyWNJAMRNOVVGPOD-UHFFFAOYSA-N
MW379.80 g/mol
LogP4.25
Rot. Bonds5

About 2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid

2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 156772043) has the molecular formula C20H14ClN3O3 and a molecular weight of 379.80 g/mol. Its IUPAC name is 2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID156772043
Molecular FormulaC20H14ClN3O3
Molecular Weight379.80 g/mol
Exact Mass379.07
IUPAC Name2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2cccc(OCc3cccc(C#N)c3Cl)c2)ncc1C(=O)O
InChIInChI=1S/C20H14ClN3O3/c1-12-17(20(25)26)10-23-19(24-12)13-4-3-7-16(8-13)27-11-15-6-2-5-14(9-22)18(15)21/h2-8,10H,11H2,1H3,(H,25,26)
InChIKeyWNJAMRNOVVGPOD-UHFFFAOYSA-N
XLogP4.25
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid
CID 175129325
1-[2-(3-ethoxyphenyl)-4-methylpyrimidin-5-yl]ethanone
CID 62771715
2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid
CID 156772067
4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid
CID 62891615
2-[(3-acetylphenoxy)methyl]benzoic acid
CID 43473132
6-methyl-4-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
CID 171390969
4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 46044016
2-[(4-chlorophenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 53214743
3-[(2-cyanophenyl)methoxy]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 86832339
methyl 4-chloro-2-(3-methoxyphenyl)pyrimidine-5-carboxylate
CID 82169042
N-(3-cyanophenyl)-4-methyl-2-phenylpyrimidine-5-carboxamide
CID 110864853
2-[[3-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]benzonitrile
CID 36994323

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid (CID 156772043) is 2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(-c2cccc(OCc3cccc(C#N)c3Cl)c2)ncc1C(=O)O.
What is the InChIKey of 2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is WNJAMRNOVVGPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3/c1-12-17(20(25)26)10-23-19(24-12)13-4-3-7-16(8-13)27-11-15-6-2-5-14(9-22)18(15)21/h2-8,10H,11H2,1H3,(H,25,26).
What are the key properties of 2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid?
2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 379.80 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 156772043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).