methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate

C16H17ClN2O2 — CID 156541265

IUPACmethyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cccc(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C16H17ClN2O2/c1-16(2,14(20)21-3)10-11-5-4-6-12(9-11)13-7-8-18-15(17)19-13/h4-9H,10H2,1-3H3
InChIKeyLAHFKLNOCVLJBB-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.54
Rot. Bonds4

About methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate

methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate (PubChem CID 156541265) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
PubChem CID156541265
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Namemethyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cccc(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C16H17ClN2O2/c1-16(2,14(20)21-3)10-11-5-4-6-12(9-11)13-7-8-18-15(17)19-13/h4-9H,10H2,1-3H3
InChIKeyLAHFKLNOCVLJBB-UHFFFAOYSA-N
XLogP3.54
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate (CID 156541265) is methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1cccc(-c2ccnc(Cl)n2)c1.
What is the InChIKey of methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate?
The InChIKey is LAHFKLNOCVLJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-16(2,14(20)21-3)10-11-5-4-6-12(9-11)13-7-8-18-15(17)19-13/h4-9H,10H2,1-3H3.
What are the key properties of methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate?
methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate has a molecular weight of 304.78 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 156541265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).