ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate

C19H16FN3O2 — CID 12690152

IUPACethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O2/c1-2-25-18(24)16-12-21-19(22-15-6-4-3-5-7-15)23-17(16)13-8-10-14(20)11-9-13/h3-12H,2H2,1H3,(H,21,22,23)
InChIKeySNKVPJAGERYROX-UHFFFAOYSA-N
MW337.35 g/mol
LogP4.20
Rot. Bonds5

About ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate

ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate (PubChem CID 12690152) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate
PubChem CID12690152
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Nameethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O2/c1-2-25-18(24)16-12-21-19(22-15-6-4-3-5-7-15)23-17(16)13-8-10-14(20)11-9-13/h3-12H,2H2,1H3,(H,21,22,23)
InChIKeySNKVPJAGERYROX-UHFFFAOYSA-N
XLogP4.20
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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

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Related Compounds

ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
ethyl 1-anilinoisoquinoline-4-carboxylate
CID 46358338
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
ethyl 2-anilino-6-ethoxypyridine-3-carboxylate
CID 162752627
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
ethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]amino]benzoate
CID 175772540
ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate
CID 22060720
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate
CID 171546729
ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate
CID 68644845
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130

Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate (CID 12690152) is ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate?
The InChIKey is SNKVPJAGERYROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-2-25-18(24)16-12-21-19(22-15-6-4-3-5-7-15)23-17(16)13-8-10-14(20)11-9-13/h3-12H,2H2,1H3,(H,21,22,23).
What are the key properties of ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate?
ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate has a molecular weight of 337.35 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 12690152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).