methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate

C27H21Cl2N5O3 — CID 22544448

IUPACmethyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(Nc3cc(Cl)c(C(C#N)c4ccc(Cl)cc4)cc3C)c2N)cc1
InChIInChI=1S/C27H21Cl2N5O3/c1-15-11-20(21(13-30)16-3-7-18(28)8-4-16)22(29)12-23(15)34-25-24(31)26(33-14-32-25)37-19-9-5-17(6-10-19)27(35)36-2/h3-12,14,21H,31H2,1-2H3,(H,32,33,34)
InChIKeyJCYMNVPUZAXWME-UHFFFAOYSA-N
MW534.40 g/mol
LogP6.65
Rot. Bonds7

About methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate

methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate (PubChem CID 22544448) has the molecular formula C27H21Cl2N5O3 and a molecular weight of 534.40 g/mol. Its IUPAC name is methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate
PubChem CID22544448
Molecular FormulaC27H21Cl2N5O3
Molecular Weight534.40 g/mol
Exact Mass533.10
IUPAC Namemethyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(Nc3cc(Cl)c(C(C#N)c4ccc(Cl)cc4)cc3C)c2N)cc1
InChIInChI=1S/C27H21Cl2N5O3/c1-15-11-20(21(13-30)16-3-7-18(28)8-4-16)22(29)12-23(15)34-25-24(31)26(33-14-32-25)37-19-9-5-17(6-10-19)27(35)36-2/h3-12,14,21H,31H2,1-2H3,(H,32,33,34)
InChIKeyJCYMNVPUZAXWME-UHFFFAOYSA-N
XLogP6.65
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.40
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate with MolForge

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Related Compounds

2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544460
methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate
CID 22544635
2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22540887
2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544604
2-[4-[[5-amino-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544571
2-[4-[[5-amino-6-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544618
ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23483107
2-[4-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22542252
2-[4-[[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544525
2-[4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544464
2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544477
2-[4-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544499

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate (CID 22544448) is methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2ncnc(Nc3cc(Cl)c(C(C#N)c4ccc(Cl)cc4)cc3C)c2N)cc1.
What is the InChIKey of methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate?
The InChIKey is JCYMNVPUZAXWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N5O3/c1-15-11-20(21(13-30)16-3-7-18(28)8-4-16)22(29)12-23(15)34-25-24(31)26(33-14-32-25)37-19-9-5-17(6-10-19)27(35)36-2/h3-12,14,21H,31H2,1-2H3,(H,32,33,34).
What are the key properties of methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate?
methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate has a molecular weight of 534.40 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 22544448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).