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

C20H19ClN4O2 — CID 112891869

IUPACethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(NCc2ccccc2Cl)n1
InChIInChI=1S/C20H19ClN4O2/c1-2-27-19(26)15-8-4-6-10-17(15)24-18-11-12-22-20(25-18)23-13-14-7-3-5-9-16(14)21/h3-12H,2,13H2,1H3,(H2,22,23,24,25)
InChIKeyDTBOEXFKDKOUIR-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.66
Rot. Bonds7

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

ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112891869) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112891869
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Nameethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(NCc2ccccc2Cl)n1
InChIInChI=1S/C20H19ClN4O2/c1-2-27-19(26)15-8-4-6-10-17(15)24-18-11-12-22-20(25-18)23-13-14-7-3-5-9-16(14)21/h3-12H,2,13H2,1H3,(H2,22,23,24,25)
InChIKeyDTBOEXFKDKOUIR-UHFFFAOYSA-N
XLogP4.66
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891859
methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112889930
ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112897191
4-N-(3-chloro-2-methylphenyl)-2-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891823
ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112904014
ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899432
ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112882454
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600
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
ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate
CID 112900436
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate (CID 112891869) is ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ccnc(NCc2ccccc2Cl)n1.
What is the InChIKey of ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is DTBOEXFKDKOUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-2-27-19(26)15-8-4-6-10-17(15)24-18-11-12-22-20(25-18)23-13-14-7-3-5-9-16(14)21/h3-12H,2,13H2,1H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 382.85 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112891869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).