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

C28H24Cl2N6O2 — CID 22544635

IUPACmethyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1N
InChIInChI=1S/C28H24Cl2N6O2/c1-16-12-20(21(14-31)17-8-10-18(29)11-9-17)22(30)13-23(16)35-26-25(32)27(34-15-33-26)36(2)24-7-5-4-6-19(24)28(37)38-3/h4-13,15,21H,32H2,1-3H3,(H,33,34,35)
InChIKeyNAOJMFZZCGUBJZ-UHFFFAOYSA-N
MW547.45 g/mol
LogP6.63
Rot. Bonds7

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

methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate (PubChem CID 22544635) has the molecular formula C28H24Cl2N6O2 and a molecular weight of 547.45 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate
PubChem CID22544635
Molecular FormulaC28H24Cl2N6O2
Molecular Weight547.45 g/mol
Exact Mass546.13
IUPAC Namemethyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1N
InChIInChI=1S/C28H24Cl2N6O2/c1-16-12-20(21(14-31)17-8-10-18(29)11-9-17)22(30)13-23(16)35-26-25(32)27(34-15-33-26)36(2)24-7-5-4-6-19(24)28(37)38-3/h4-13,15,21H,32H2,1-3H3,(H,33,34,35)
InChIKeyNAOJMFZZCGUBJZ-UHFFFAOYSA-N
XLogP6.63
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.45
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22539486
methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate
CID 22544448
methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19146795
2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544460
2-[4-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544499
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-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544525
methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22546112
2-[4-[[5-amino-6-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544618
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-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544604
2-[4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544518

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate (CID 22544635) is methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)c1ncnc(Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate?
The InChIKey is NAOJMFZZCGUBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N6O2/c1-16-12-20(21(14-31)17-8-10-18(29)11-9-17)22(30)13-23(16)35-26-25(32)27(34-15-33-26)36(2)24-7-5-4-6-19(24)28(37)38-3/h4-13,15,21H,32H2,1-3H3,(H,33,34,35).
What are the key properties of methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate?
methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate has a molecular weight of 547.45 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate is sourced from PubChem (CID 22544635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).