methyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate

C14H14ClN3O2 — CID 118514138

IUPACmethyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NCc2ccnc(Cl)n2)cc1
InChIInChI=1S/C14H14ClN3O2/c1-20-13(19)8-10-2-4-11(5-3-10)17-9-12-6-7-16-14(15)18-12/h2-7,17H,8-9H2,1H3
InChIKeyQIAIJQHAJSHENJ-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.46
Rot. Bonds5

About methyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate

methyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate (PubChem CID 118514138) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is methyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate
PubChem CID118514138
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Namemethyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NCc2ccnc(Cl)n2)cc1
InChIInChI=1S/C14H14ClN3O2/c1-20-13(19)8-10-2-4-11(5-3-10)17-9-12-6-7-16-14(15)18-12/h2-7,17H,8-9H2,1H3
InChIKeyQIAIJQHAJSHENJ-UHFFFAOYSA-N
XLogP2.46
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-(cyanomethylamino)phenyl]acetate
CID 121256144
methyl 1-[[[2-chloro-5-[(2-chloropyrimidin-4-yl)methylamino]benzoyl]amino]methyl]cyclohexane-1-carboxylate
CID 90000815
1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one
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methyl 2-[4-(4-methoxyanilino)phenyl]acetate
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4-methoxy-N-[(2-methylpyrimidin-4-yl)methyl]aniline
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ethane;methyl 2-(6-chloro-3-pyridinyl)acetate
CID 142918982
methyl 2-[2-[(4-chloroanilino)methyl]phenyl]acetate
CID 115461456
methyl 2-[4-(methylaminomethyl)phenyl]acetate
CID 23594251
methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate
CID 74221164
methyl 2-[4-(tritiomethyl)phenyl]acetate
CID 140891676
methyl 2-[4-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]acetate
CID 17296544
2-(4-methoxyphenyl)-N-(4-methylphenyl)acetamide;methyl 2-(4-methoxyphenyl)acetate
CID 161099806

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate (CID 118514138) is methyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate is COC(=O)Cc1ccc(NCc2ccnc(Cl)n2)cc1.
What is the InChIKey of methyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate?
The InChIKey is QIAIJQHAJSHENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-20-13(19)8-10-2-4-11(5-3-10)17-9-12-6-7-16-14(15)18-12/h2-7,17H,8-9H2,1H3.
What are the key properties of methyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate?
methyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate has a molecular weight of 291.74 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate is sourced from PubChem (CID 118514138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).