methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate

C11H12BrClN2O2S — CID 114071822

IUPACmethyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ncnc(Cl)c2Br)CC1
InChIInChI=1S/C11H12BrClN2O2S/c1-17-7(16)4-11(2-3-11)5-18-10-8(12)9(13)14-6-15-10/h6H,2-5H2,1H3
InChIKeyIGCYPNJOCAEIRP-UHFFFAOYSA-N
MW351.65 g/mol
LogP3.33
Rot. Bonds5

About methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 114071822) has the molecular formula C11H12BrClN2O2S and a molecular weight of 351.65 g/mol. Its IUPAC name is methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID114071822
Molecular FormulaC11H12BrClN2O2S
Molecular Weight351.65 g/mol
Exact Mass349.95
IUPAC Namemethyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ncnc(Cl)c2Br)CC1
InChIInChI=1S/C11H12BrClN2O2S/c1-17-7(16)4-11(2-3-11)5-18-10-8(12)9(13)14-6-15-10/h6H,2-5H2,1H3
InChIKeyIGCYPNJOCAEIRP-UHFFFAOYSA-N
XLogP3.33
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.65
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (CID 114071822) is methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ncnc(Cl)c2Br)CC1.
What is the InChIKey of methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is IGCYPNJOCAEIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O2S/c1-17-7(16)4-11(2-3-11)5-18-10-8(12)9(13)14-6-15-10/h6H,2-5H2,1H3.
What are the key properties of methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 351.65 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114071822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).