methyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate

C11H13IN2O3S — CID 107777128

IUPACmethyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H13IN2O3S/c1-17-7(15)4-11(2-3-11)5-18-10-8(12)9(16)13-6-14-10/h6H,2-5H2,1H3,(H,13,14,16)
InChIKeyFTEDRCNTYYTXHY-UHFFFAOYSA-N
MW380.21 g/mol
LogP1.81
Rot. Bonds5

About methyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777128) has the molecular formula C11H13IN2O3S and a molecular weight of 380.21 g/mol. Its IUPAC name is methyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777128
Molecular FormulaC11H13IN2O3S
Molecular Weight380.21 g/mol
Exact Mass379.97
IUPAC Namemethyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H13IN2O3S/c1-17-7(15)4-11(2-3-11)5-18-10-8(12)9(16)13-6-14-10/h6H,2-5H2,1H3,(H,13,14,16)
InChIKeyFTEDRCNTYYTXHY-UHFFFAOYSA-N
XLogP1.81
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (CID 107777128) is methyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of methyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is FTEDRCNTYYTXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O3S/c1-17-7(15)4-11(2-3-11)5-18-10-8(12)9(16)13-6-14-10/h6H,2-5H2,1H3,(H,13,14,16).
What are the key properties of methyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 380.21 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).