2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid

C13H18N2O2S — CID 65444130

IUPAC2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)c1cc(SCC2(CC(=O)O)CC2)ncn1
InChIInChI=1S/C13H18N2O2S/c1-9(2)10-5-11(15-8-14-10)18-7-13(3-4-13)6-12(16)17/h5,8-9H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyVMJJGQXNIAVLCL-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.95
Rot. Bonds6

About 2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65444130) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65444130
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)c1cc(SCC2(CC(=O)O)CC2)ncn1
InChIInChI=1S/C13H18N2O2S/c1-9(2)10-5-11(15-8-14-10)18-7-13(3-4-13)6-12(16)17/h5,8-9H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyVMJJGQXNIAVLCL-UHFFFAOYSA-N
XLogP2.95
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid (CID 65444130) is 2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid is CC(C)c1cc(SCC2(CC(=O)O)CC2)ncn1.
What is the InChIKey of 2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is VMJJGQXNIAVLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(2)10-5-11(15-8-14-10)18-7-13(3-4-13)6-12(16)17/h5,8-9H,3-4,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 266.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65444130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).