[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate

C19H16FN3O2 — CID 9147872

IUPAC[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate
SMILESCc1cc(C)nc(Nc2cccc(OC(=O)c3ccccc3F)c2)n1
InChIInChI=1S/C19H16FN3O2/c1-12-10-13(2)22-19(21-12)23-14-6-5-7-15(11-14)25-18(24)16-8-3-4-9-17(16)20/h3-11H,1-2H3,(H,21,22,23)
InChIKeyFUGCMVMBHYOQQQ-UHFFFAOYSA-N
MW337.35 g/mol
LogP4.20
Rot. Bonds4

About [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate (PubChem CID 9147872) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate
PubChem CID9147872
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate
SMILESCc1cc(C)nc(Nc2cccc(OC(=O)c3ccccc3F)c2)n1
InChIInChI=1S/C19H16FN3O2/c1-12-10-13(2)22-19(21-12)23-14-6-5-7-15(11-14)25-18(24)16-8-3-4-9-17(16)20/h3-11H,1-2H3,(H,21,22,23)
InChIKeyFUGCMVMBHYOQQQ-UHFFFAOYSA-N
XLogP4.20
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate
CID 9147891
[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate
CID 9148886
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
(3,5-dimethylphenyl) 2-fluorobenzoate
CID 532442
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-fluorobenzamide
CID 121032203
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
ethyl 2-[[4-(3-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930597
4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 114002149
methyl 2-[[2-(3-methoxyanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109337500
methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929325
N-[3-(2-aminoethoxy)phenyl]-4,6-dimethylpyrimidin-2-amine
CID 63121057
methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931585

Frequently Asked Questions

What is the IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate?
The IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate (CID 9147872) is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate?
The canonical SMILES for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate is Cc1cc(C)nc(Nc2cccc(OC(=O)c3ccccc3F)c2)n1.
What is the InChIKey of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate?
The InChIKey is FUGCMVMBHYOQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-12-10-13(2)22-19(21-12)23-14-6-5-7-15(11-14)25-18(24)16-8-3-4-9-17(16)20/h3-11H,1-2H3,(H,21,22,23).
What are the key properties of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate?
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate has a molecular weight of 337.35 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 9147872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).