methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate

C13H11Cl2N3O2 — CID 156753170

IUPACmethyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCc2cnc(Cl)nc2)c1
InChIInChI=1S/C13H11Cl2N3O2/c1-20-12(19)9-2-3-10(14)11(4-9)16-5-8-6-17-13(15)18-7-8/h2-4,6-7,16H,5H2,1H3
InChIKeyXXMOQHXFFHGJOW-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.18
Rot. Bonds4

About methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate

methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate (PubChem CID 156753170) has the molecular formula C13H11Cl2N3O2 and a molecular weight of 312.16 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate
PubChem CID156753170
Molecular FormulaC13H11Cl2N3O2
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Namemethyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCc2cnc(Cl)nc2)c1
InChIInChI=1S/C13H11Cl2N3O2/c1-20-12(19)9-2-3-10(14)11(4-9)16-5-8-6-17-13(15)18-7-8/h2-4,6-7,16H,5H2,1H3
InChIKeyXXMOQHXFFHGJOW-UHFFFAOYSA-N
XLogP3.18
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate
CID 43784636
methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate
CID 114452449
methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate
CID 105401244
methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685484
methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 60982784
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
CID 43714769
methyl 6-[(2-chloro-5-methylanilino)methyl]pyridine-3-carboxylate
CID 107634700
methyl 4-chloro-3-[(2,5-dimethylphenyl)methylamino]benzoate
CID 63441956
methyl 6-[(2-chloro-5-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107528321
methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860294
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate (CID 156753170) is methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate is COC(=O)c1ccc(Cl)c(NCc2cnc(Cl)nc2)c1.
What is the InChIKey of methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate?
The InChIKey is XXMOQHXFFHGJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2/c1-20-12(19)9-2-3-10(14)11(4-9)16-5-8-6-17-13(15)18-7-8/h2-4,6-7,16H,5H2,1H3.
What are the key properties of methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate?
methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate has a molecular weight of 312.16 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate is sourced from PubChem (CID 156753170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).