ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate

C21H21ClN4O2 — CID 112897191

IUPACethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN4O2/c1-2-28-20(27)17-5-3-4-6-18(17)25-19-12-14-24-21(26-19)23-13-11-15-7-9-16(22)10-8-15/h3-10,12,14H,2,11,13H2,1H3,(H2,23,24,25,26)
InChIKeyXOLFBJHNEVVJTL-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.70
Rot. Bonds8

About ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate

ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112897191) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112897191
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Nameethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN4O2/c1-2-28-20(27)17-5-3-4-6-18(17)25-19-12-14-24-21(26-19)23-13-11-15-7-9-16(22)10-8-15/h3-10,12,14H,2,11,13H2,1H3,(H2,23,24,25,26)
InChIKeyXOLFBJHNEVVJTL-UHFFFAOYSA-N
XLogP4.70
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899432
ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891869
ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112904014
methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956273
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600
ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112882454
ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate
CID 112900436
ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918054
methyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112895094
ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112906513
ethyl 2-[[4-(quinolin-8-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906500
4-N-[2-(4-chlorophenyl)ethyl]-2-N-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112897086

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate (CID 112897191) is ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ccnc(NCCc2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is XOLFBJHNEVVJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-2-28-20(27)17-5-3-4-6-18(17)25-19-12-14-24-21(26-19)23-13-11-15-7-9-16(22)10-8-15/h3-10,12,14H,2,11,13H2,1H3,(H2,23,24,25,26).
What are the key properties of ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 396.88 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112897191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).