ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate

C20H19ClN4O2 — CID 112904014

IUPACethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(Nc2ccc(Cl)cc2C)n1
InChIInChI=1S/C20H19ClN4O2/c1-3-27-19(26)15-6-4-5-7-17(15)24-20-22-11-10-18(25-20)23-16-9-8-14(21)12-13(16)2/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyQPIXTZTZMVECDI-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.10
Rot. Bonds6

About ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate

ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112904014) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112904014
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Nameethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(Nc2ccc(Cl)cc2C)n1
InChIInChI=1S/C20H19ClN4O2/c1-3-27-19(26)15-6-4-5-7-17(15)24-20-22-11-10-18(25-20)23-16-9-8-14(21)12-13(16)2/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyQPIXTZTZMVECDI-UHFFFAOYSA-N
XLogP5.10
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

4-N-(4-chloro-2-methylphenyl)-2-N-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112903988
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600
ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112897191
ethyl 2-[[4-(quinolin-8-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906500
ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112906513
ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891869
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112904407
ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906291
ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112882454
ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate
CID 112900436
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate (CID 112904014) is ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nccc(Nc2ccc(Cl)cc2C)n1.
What is the InChIKey of ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is QPIXTZTZMVECDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-3-27-19(26)15-6-4-5-7-17(15)24-20-22-11-10-18(25-20)23-16-9-8-14(21)12-13(16)2/h4-12H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 382.85 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112904014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).