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

C10H11IN2O3S — CID 114574075

IUPAC2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C10H11IN2O3S/c11-7-8(16)12-5-13-9(7)17-4-10(1-2-10)3-6(14)15/h5H,1-4H2,(H,14,15)(H,12,13,16)
InChIKeyIEOJKHXLGIZQJI-UHFFFAOYSA-N
MW366.18 g/mol
LogP1.72
Rot. Bonds5

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

2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 114574075) has the molecular formula C10H11IN2O3S and a molecular weight of 366.18 g/mol. Its IUPAC name is 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID114574075
Molecular FormulaC10H11IN2O3S
Molecular Weight366.18 g/mol
Exact Mass365.95
IUPAC Name2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C10H11IN2O3S/c11-7-8(16)12-5-13-9(7)17-4-10(1-2-10)3-6(14)15/h5H,1-4H2,(H,14,15)(H,12,13,16)
InChIKeyIEOJKHXLGIZQJI-UHFFFAOYSA-N
XLogP1.72
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid (CID 114574075) is 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSc2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is IEOJKHXLGIZQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN2O3S/c11-7-8(16)12-5-13-9(7)17-4-10(1-2-10)3-6(14)15/h5H,1-4H2,(H,14,15)(H,12,13,16).
What are the key properties of 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 366.18 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 114574075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).