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

C18H18ClN5O3 — CID 166101667

IUPACmethyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Cc1cn(C)nc1-c1cc(Cl)nc(N)n1
InChIInChI=1S/C18H18ClN5O3/c1-24-9-12(17(23-24)13-8-15(19)22-18(20)21-13)7-11-5-3-4-6-14(11)27-10-16(25)26-2/h3-6,8-9H,7,10H2,1-2H3,(H2,20,21,22)
InChIKeyXCXQTBRCJPPWGV-UHFFFAOYSA-N
MW387.83 g/mol
LogP2.26
Rot. Bonds6

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

methyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate (PubChem CID 166101667) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is methyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate
PubChem CID166101667
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Namemethyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Cc1cn(C)nc1-c1cc(Cl)nc(N)n1
InChIInChI=1S/C18H18ClN5O3/c1-24-9-12(17(23-24)13-8-15(19)22-18(20)21-13)7-11-5-3-4-6-14(11)27-10-16(25)26-2/h3-6,8-9H,7,10H2,1-2H3,(H2,20,21,22)
InChIKeyXCXQTBRCJPPWGV-UHFFFAOYSA-N
XLogP2.26
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate (CID 166101667) is methyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate is COC(=O)COc1ccccc1Cc1cn(C)nc1-c1cc(Cl)nc(N)n1.
What is the InChIKey of methyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate?
The InChIKey is XCXQTBRCJPPWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-24-9-12(17(23-24)13-8-15(19)22-18(20)21-13)7-11-5-3-4-6-14(11)27-10-16(25)26-2/h3-6,8-9H,7,10H2,1-2H3,(H2,20,21,22).
What are the key properties of methyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate?
methyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate has a molecular weight of 387.83 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 166101667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).