(4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate

C21H16FN3O2 — CID 14273475

IUPAC(4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate
SMILESCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)nc1
InChIInChI=1S/C21H16FN3O2/c1-2-3-14-12-24-20(25-13-14)15-4-6-16(7-5-15)21(26)27-18-9-8-17(11-23)19(22)10-18/h4-10,12-13H,2-3H2,1H3
InChIKeyPGAABMOOFAUUGE-UHFFFAOYSA-N
MW361.38 g/mol
LogP4.33
Rot. Bonds5

About (4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate

(4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate (PubChem CID 14273475) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate
PubChem CID14273475
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name(4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate
SMILESCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)nc1
InChIInChI=1S/C21H16FN3O2/c1-2-3-14-12-24-20(25-13-14)15-4-6-16(7-5-15)21(26)27-18-9-8-17(11-23)19(22)10-18/h4-10,12-13H,2-3H2,1H3
InChIKeyPGAABMOOFAUUGE-UHFFFAOYSA-N
XLogP4.33
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-5-pyrimidinyl)-2-ethylphenyl]butanoic acid
CID 53373573
4-[4-(Dimethoxymethyl)-2-pyrimidinyl]phenyl 4-fluorobenzenecarboxylate
CID 1491142
4-[3-[5-(3-Cyano-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2-ethylphenyl]butanoic acid
CID 70694773
2-[3-Cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid
CID 168279599
2-[3-Cyano-4-[(4-fluorophenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid
CID 168280230
4-({[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy}methyl)benzoic acid
CID 90319637
4-{[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy}benzoic acid
CID 90320113
4-{[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy)benzamide
CID 90329811
4-[4-(2-Pyridinyl)-2-pyrimidinyl]phenyl 4-methylbenzenecarboxylate
CID 2767846
4-[[2-[[(4-Methoxyphenyl)methyl]amino]-5-pyrimidinyl]carbonyl]benzonitrile
CID 134539248
[3-[(2,4-Diaminopyrimidin-5-yl)methyl]phenyl] benzoate
CID 44337557
3-(2,4-Diaminophenyl)-1-(3-(4-methylbenzyloxy)phenyl)prop-2-en-1-one
CID 46888230

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate (CID 14273475) is (4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate is CCCc1cnc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)nc1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate?
The InChIKey is PGAABMOOFAUUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2/c1-2-3-14-12-24-20(25-13-14)15-4-6-16(7-5-15)21(26)27-18-9-8-17(11-23)19(22)10-18/h4-10,12-13H,2-3H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate?
(4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate has a molecular weight of 361.38 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-(5-propylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 14273475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).