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

C20H20ClN5O3 — CID 22546112

IUPACmethyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2cc(Cl)ccc2OC)c1N
InChIInChI=1S/C20H20ClN5O3/c1-26(15-7-5-4-6-13(15)20(27)29-3)19-17(22)18(23-11-24-19)25-14-10-12(21)8-9-16(14)28-2/h4-11H,22H2,1-3H3,(H,23,24,25)
InChIKeyKIKCNRDKVRPFEK-UHFFFAOYSA-N
MW413.87 g/mol
LogP4.02
Rot. Bonds6

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

methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate (PubChem CID 22546112) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
PubChem CID22546112
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Namemethyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2cc(Cl)ccc2OC)c1N
InChIInChI=1S/C20H20ClN5O3/c1-26(15-7-5-4-6-13(15)20(27)29-3)19-17(22)18(23-11-24-19)25-14-10-12(21)8-9-16(14)28-2/h4-11H,22H2,1-3H3,(H,23,24,25)
InChIKeyKIKCNRDKVRPFEK-UHFFFAOYSA-N
XLogP4.02
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19146795
methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19148093
methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22543987
methyl 2-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19143246
methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
CID 19147040
methyl 2-[[5-amino-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]benzoate
CID 19144691
methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate
CID 19137217
methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate
CID 22544635
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
CID 19154066
methyl 2-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22532347
N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 22546092

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate (CID 22546112) is methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)c1ncnc(Nc2cc(Cl)ccc2OC)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate?
The InChIKey is KIKCNRDKVRPFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-26(15-7-5-4-6-13(15)20(27)29-3)19-17(22)18(23-11-24-19)25-14-10-12(21)8-9-16(14)28-2/h4-11H,22H2,1-3H3,(H,23,24,25).
What are the key properties of methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate?
methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate has a molecular weight of 413.87 g/mol, XLogP of 4.02, 6 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-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate is sourced from PubChem (CID 22546112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).