methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate

C20H19ClN4O2 — CID 112901419

IUPACmethyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C20H19ClN4O2/c1-27-19(26)16-7-2-3-8-17(16)24-20-23-12-10-18(25-20)22-11-9-14-5-4-6-15(21)13-14/h2-8,10,12-13H,9,11H2,1H3,(H2,22,23,24,25)
InChIKeyCVFIBWYEDROVOT-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.31
Rot. Bonds7

About methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate

methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate (PubChem CID 112901419) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate
PubChem CID112901419
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Namemethyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C20H19ClN4O2/c1-27-19(26)16-7-2-3-8-17(16)24-20-23-12-10-18(25-20)22-11-9-14-5-4-6-15(21)13-14/h2-8,10,12-13H,9,11H2,1H3,(H2,22,23,24,25)
InChIKeyCVFIBWYEDROVOT-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

4-N-[2-(3-chlorophenyl)ethyl]-2-N-(2-ethylphenyl)pyrimidine-2,4-diamine
CID 112901390
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112901406
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(2,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 112901385
4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112901412
methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112904407
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112901460
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112901380
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112904133
ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112897191
ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate
CID 112900436
2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194883

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate (CID 112901419) is methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nccc(NCCc2cccc(Cl)c2)n1.
What is the InChIKey of methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate?
The InChIKey is CVFIBWYEDROVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-27-19(26)16-7-2-3-8-17(16)24-20-23-12-10-18(25-20)22-11-9-14-5-4-6-15(21)13-14/h2-8,10,12-13H,9,11H2,1H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate has a molecular weight of 382.85 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112901419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).