methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate

C20H18BrClN4O2 — CID 155463517

IUPACmethyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cc(Nc2ncc(C)c(NCc3ccc(Cl)cc3)n2)ccc1Br
InChIInChI=1S/C20H18BrClN4O2/c1-12-10-24-20(25-15-7-8-17(21)16(9-15)19(27)28-2)26-18(12)23-11-13-3-5-14(22)6-4-13/h3-10H,11H2,1-2H3,(H2,23,24,25,26)
InChIKeyVJJZUYVRRLXCJM-UHFFFAOYSA-N
MW461.75 g/mol
LogP5.34
Rot. Bonds6

About methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate

methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 155463517) has the molecular formula C20H18BrClN4O2 and a molecular weight of 461.75 g/mol. Its IUPAC name is methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate
PubChem CID155463517
Molecular FormulaC20H18BrClN4O2
Molecular Weight461.75 g/mol
Exact Mass460.03
IUPAC Namemethyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cc(Nc2ncc(C)c(NCc3ccc(Cl)cc3)n2)ccc1Br
InChIInChI=1S/C20H18BrClN4O2/c1-12-10-24-20(25-15-7-8-17(21)16(9-15)19(27)28-2)26-18(12)23-11-13-3-5-14(22)6-4-13/h3-10H,11H2,1-2H3,(H2,23,24,25,26)
InChIKeyVJJZUYVRRLXCJM-UHFFFAOYSA-N
XLogP5.34
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.75
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate
CID 155463519
methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate
CID 155463506
methyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 155572786
methyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate
CID 155463490
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769
5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80766330
4-N-[(4-chlorophenyl)methyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112891930
methyl 5-[(4-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 155572835
4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 155572768
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890907
methyl 6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylate
CID 146669717

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate (CID 155463517) is methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1cc(Nc2ncc(C)c(NCc3ccc(Cl)cc3)n2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is VJJZUYVRRLXCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4O2/c1-12-10-24-20(25-15-7-8-17(21)16(9-15)19(27)28-2)26-18(12)23-11-13-3-5-14(22)6-4-13/h3-10H,11H2,1-2H3,(H2,23,24,25,26).
What are the key properties of methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate?
methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 461.75 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 155463517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).