methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate

C17H16ClN5O2 — CID 166101497

IUPACmethyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2cn(C)nc2-c2cc(Cl)nc(N)n2)c1
InChIInChI=1S/C17H16ClN5O2/c1-23-9-12(7-10-4-3-5-11(6-10)16(24)25-2)15(22-23)13-8-14(18)21-17(19)20-13/h3-6,8-9H,7H2,1-2H3,(H2,19,20,21)
InChIKeyAYWBCMQVIQTKRU-UHFFFAOYSA-N
MW357.80 g/mol
LogP2.49
Rot. Bonds4

About methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate

methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate (PubChem CID 166101497) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate
PubChem CID166101497
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Namemethyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2cn(C)nc2-c2cc(Cl)nc(N)n2)c1
InChIInChI=1S/C17H16ClN5O2/c1-23-9-12(7-10-4-3-5-11(6-10)16(24)25-2)15(22-23)13-8-14(18)21-17(19)20-13/h3-6,8-9H,7H2,1-2H3,(H2,19,20,21)
InChIKeyAYWBCMQVIQTKRU-UHFFFAOYSA-N
XLogP2.49
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate (CID 166101497) is methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate is COC(=O)c1cccc(Cc2cn(C)nc2-c2cc(Cl)nc(N)n2)c1.
What is the InChIKey of methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate?
The InChIKey is AYWBCMQVIQTKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c1-23-9-12(7-10-4-3-5-11(6-10)16(24)25-2)15(22-23)13-8-14(18)21-17(19)20-13/h3-6,8-9H,7H2,1-2H3,(H2,19,20,21).
What are the key properties of methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate?
methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate has a molecular weight of 357.80 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate is sourced from PubChem (CID 166101497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).