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

C14H19BrN2O2S — CID 107777569

IUPACmethyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCCCc1nc(Br)cc(SCC2(CC(=O)OC)CC2)n1
InChIInChI=1S/C14H19BrN2O2S/c1-3-4-11-16-10(15)7-12(17-11)20-9-14(5-6-14)8-13(18)19-2/h7H,3-6,8-9H2,1-2H3
InChIKeyMXTOWPVDDNTTBX-UHFFFAOYSA-N
MW359.29 g/mol
LogP3.63
Rot. Bonds7

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

methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777569) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777569
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Namemethyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCCCc1nc(Br)cc(SCC2(CC(=O)OC)CC2)n1
InChIInChI=1S/C14H19BrN2O2S/c1-3-4-11-16-10(15)7-12(17-11)20-9-14(5-6-14)8-13(18)19-2/h7H,3-6,8-9H2,1-2H3
InChIKeyMXTOWPVDDNTTBX-UHFFFAOYSA-N
XLogP3.63
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 114000538
methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776887
methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107778793
6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 107777153
methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776846
methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777604
2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
CID 107777155
4-bromo-6-(3-methylbutylsulfanyl)-2-propylpyrimidine
CID 107751326
methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776902
methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777027
methyl 2-[1-[(3-bromo-2-cyanophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777093
methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107776858

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (CID 107777569) is methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is CCCc1nc(Br)cc(SCC2(CC(=O)OC)CC2)n1.
What is the InChIKey of methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is MXTOWPVDDNTTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-3-4-11-16-10(15)7-12(17-11)20-9-14(5-6-14)8-13(18)19-2/h7H,3-6,8-9H2,1-2H3.
What are the key properties of methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 359.29 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).