ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate

C20H20ClN5O2 — CID 19150572

IUPACethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(NCc3ccc(Cl)cc3)c2N)c1
InChIInChI=1S/C20H20ClN5O2/c1-2-28-20(27)14-4-3-5-16(10-14)26-19-17(22)18(24-12-25-19)23-11-13-6-8-15(21)9-7-13/h3-10,12H,2,11,22H2,1H3,(H2,23,24,25,26)
InChIKeyLIQUCALTMJGZBH-UHFFFAOYSA-N
MW397.87 g/mol
LogP4.24
Rot. Bonds7

About ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate

ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 19150572) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID19150572
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Nameethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(NCc3ccc(Cl)cc3)c2N)c1
InChIInChI=1S/C20H20ClN5O2/c1-2-28-20(27)14-4-3-5-16(10-14)26-19-17(22)18(24-12-25-19)23-11-13-6-8-15(21)9-7-13/h3-10,12H,2,11,22H2,1H3,(H2,23,24,25,26)
InChIKeyLIQUCALTMJGZBH-UHFFFAOYSA-N
XLogP4.24
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
4-N-(3-bromophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150563
6-N-[(4-chlorophenyl)methyl]-4-N-(3-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22543926
ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19153439
6-N-[(4-chlorophenyl)methyl]-4-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544359
ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 19143672
ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19152054
ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate
CID 19153422
ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488606
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19145358
ethyl 3-(3-chloroanilino)benzoate
CID 82535753

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate (CID 19150572) is ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(NCc3ccc(Cl)cc3)c2N)c1.
What is the InChIKey of ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is LIQUCALTMJGZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-2-28-20(27)14-4-3-5-16(10-14)26-19-17(22)18(24-12-25-19)23-11-13-6-8-15(21)9-7-13/h3-10,12H,2,11,22H2,1H3,(H2,23,24,25,26).
What are the key properties of ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 397.87 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19150572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).