ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate

C21H20FN3O3 — CID 122401117

IUPACethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Nc2ccccc2F)nc1-c1ccc(OC)cc1
InChIInChI=1S/C21H20FN3O3/c1-4-28-20(26)18-13(2)23-21(24-17-8-6-5-7-16(17)22)25-19(18)14-9-11-15(27-3)12-10-14/h5-12H,4H2,1-3H3,(H,23,24,25)
InChIKeyYGNGKSATEKRUKH-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.52
Rot. Bonds6

About ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate

ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 122401117) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID122401117
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Nameethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Nc2ccccc2F)nc1-c1ccc(OC)cc1
InChIInChI=1S/C21H20FN3O3/c1-4-28-20(26)18-13(2)23-21(24-17-8-6-5-7-16(17)22)25-19(18)14-9-11-15(27-3)12-10-14/h5-12H,4H2,1-3H3,(H,23,24,25)
InChIKeyYGNGKSATEKRUKH-UHFFFAOYSA-N
XLogP4.52
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507
ethyl 2-hydrazinyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 71660499
ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 122369282
ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16653208
ethyl 2-butyl-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 139241108
ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 53306075
ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 163743025
ethyl 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-methylpyrimidine-5-carboxylate
CID 54851650
CID 154709525
CID 154709525
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
ethyl 5-[(2-fluorophenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2167789
ethyl 2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 144559581

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate (CID 122401117) is ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(Nc2ccccc2F)nc1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is YGNGKSATEKRUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-4-28-20(26)18-13(2)23-21(24-17-8-6-5-7-16(17)22)25-19(18)14-9-11-15(27-3)12-10-14/h5-12H,4H2,1-3H3,(H,23,24,25).
What are the key properties of ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 122401117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).