ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate

C21H21ClN4O2 — CID 112918054

IUPACethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(C)cc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN4O2/c1-3-28-20(27)17-6-4-5-7-18(17)25-21-24-14(2)12-19(26-21)23-13-15-8-10-16(22)11-9-15/h4-12H,3,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyYCGOFFHSNSXIIB-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.97
Rot. Bonds7

About ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate

ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112918054) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112918054
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Nameethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(C)cc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN4O2/c1-3-28-20(27)17-6-4-5-7-18(17)25-21-24-14(2)12-19(26-21)23-13-15-8-10-16(22)11-9-15/h4-12H,3,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyYCGOFFHSNSXIIB-UHFFFAOYSA-N
XLogP4.97
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112920021
2-N-(2-chlorophenyl)-4-N-[(4-chlorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918017
ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112907534
ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710
ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929509
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
ethyl 2-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112908837
methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929862
ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112897191
ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930767
ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate
CID 112925574
2-N-[(4-chlorophenyl)methyl]-4-N-(2-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918116

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate (CID 112918054) is ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nc(C)cc(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is YCGOFFHSNSXIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-3-28-20(27)17-6-4-5-7-18(17)25-21-24-14(2)12-19(26-21)23-13-15-8-10-16(22)11-9-15/h4-12H,3,13H2,1-2H3,(H2,23,24,25,26).
What are the key properties of ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 396.88 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112918054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).