methyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate

C14H18N2O2S — CID 107777125

IUPACmethyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ncnc3c2CCC3)CC1
InChIInChI=1S/C14H18N2O2S/c1-18-12(17)7-14(5-6-14)8-19-13-10-3-2-4-11(10)15-9-16-13/h9H,2-8H2,1H3
InChIKeyOPHQPZRYYVQGOD-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.40
Rot. Bonds5

About methyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate

methyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate (PubChem CID 107777125) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is methyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate
PubChem CID107777125
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Namemethyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ncnc3c2CCC3)CC1
InChIInChI=1S/C14H18N2O2S/c1-18-12(17)7-14(5-6-14)8-19-13-10-3-2-4-11(10)15-9-16-13/h9H,2-8H2,1H3
InChIKeyOPHQPZRYYVQGOD-UHFFFAOYSA-N
XLogP2.40
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate (CID 107777125) is methyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate is COC(=O)CC1(CSc2ncnc3c2CCC3)CC1.
What is the InChIKey of methyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate?
The InChIKey is OPHQPZRYYVQGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-18-12(17)7-14(5-6-14)8-19-13-10-3-2-4-11(10)15-9-16-13/h9H,2-8H2,1H3.
What are the key properties of methyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate?
methyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate has a molecular weight of 278.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107777125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).