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

C11H15N3O3S — CID 114000346

IUPACmethyl 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2nc[nH]c(=O)c2N)CC1
InChIInChI=1S/C11H15N3O3S/c1-17-7(15)4-11(2-3-11)5-18-10-8(12)9(16)13-6-14-10/h6H,2-5,12H2,1H3,(H,13,14,16)
InChIKeyFQMASCILQHCMBL-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.79
Rot. Bonds5

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

methyl 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 114000346) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is methyl 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID114000346
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Namemethyl 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2nc[nH]c(=O)c2N)CC1
InChIInChI=1S/C11H15N3O3S/c1-17-7(15)4-11(2-3-11)5-18-10-8(12)9(16)13-6-14-10/h6H,2-5,12H2,1H3,(H,13,14,16)
InChIKeyFQMASCILQHCMBL-UHFFFAOYSA-N
XLogP0.79
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (CID 114000346) is methyl 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2nc[nH]c(=O)c2N)CC1.
What is the InChIKey of methyl 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is FQMASCILQHCMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-17-7(15)4-11(2-3-11)5-18-10-8(12)9(16)13-6-14-10/h6H,2-5,12H2,1H3,(H,13,14,16).
What are the key properties of methyl 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 269.33 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114000346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).