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

C11H14N2O3S — CID 114574073

IUPAC2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCc1nc(SCC2(CC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C11H14N2O3S/c1-7-12-8(14)4-9(13-7)17-6-11(2-3-11)5-10(15)16/h4H,2-3,5-6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyHHFMRQHJECADEG-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.43
Rot. Bonds5

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

2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 114574073) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID114574073
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCc1nc(SCC2(CC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C11H14N2O3S/c1-7-12-8(14)4-9(13-7)17-6-11(2-3-11)5-10(15)16/h4H,2-3,5-6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyHHFMRQHJECADEG-UHFFFAOYSA-N
XLogP1.43
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid (CID 114574073) is 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid is Cc1nc(SCC2(CC(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is HHFMRQHJECADEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-7-12-8(14)4-9(13-7)17-6-11(2-3-11)5-10(15)16/h4H,2-3,5-6H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 254.31 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 114574073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).