ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate

C20H18BrN3O2 — CID 101042049

IUPACethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(Br)nc(-c2ccccc2)nc1Nc1ccc(C)cc1
InChIInChI=1S/C20H18BrN3O2/c1-3-26-20(25)16-17(21)23-18(14-7-5-4-6-8-14)24-19(16)22-15-11-9-13(2)10-12-15/h4-12H,3H2,1-2H3,(H,22,23,24)
InChIKeyZGKQDLUEJZDMKR-UHFFFAOYSA-N
MW412.29 g/mol
LogP5.13
Rot. Bonds5

About ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate

ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate (PubChem CID 101042049) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate
PubChem CID101042049
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Nameethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(Br)nc(-c2ccccc2)nc1Nc1ccc(C)cc1
InChIInChI=1S/C20H18BrN3O2/c1-3-26-20(25)16-17(21)23-18(14-7-5-4-6-8-14)24-19(16)22-15-11-9-13(2)10-12-15/h4-12H,3H2,1-2H3,(H,22,23,24)
InChIKeyZGKQDLUEJZDMKR-UHFFFAOYSA-N
XLogP5.13
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 23935083
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
ethyl 4-benzamido-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 1035315
ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate
CID 14003687
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533
ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate
CID 23767913
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
ethyl 4,6-diphenyl-1,3,5-triazine-2-carboxylate
CID 555559
ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
CID 89416676
ethyl 5-(methylamino)-3-phenyl-1,2,4-triazine-6-carboxylate
CID 6404626
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate
CID 58180803
ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate
CID 20851112

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate (CID 101042049) is ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(Br)nc(-c2ccccc2)nc1Nc1ccc(C)cc1.
What is the InChIKey of ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate?
The InChIKey is ZGKQDLUEJZDMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-3-26-20(25)16-17(21)23-18(14-7-5-4-6-8-14)24-19(16)22-15-11-9-13(2)10-12-15/h4-12H,3H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate?
ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate has a molecular weight of 412.29 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 101042049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).