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

C13H18N2O3S — CID 114574071

IUPAC2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)c1nc(SCC2(CC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H18N2O3S/c1-8(2)12-14-9(16)5-10(15-12)19-7-13(3-4-13)6-11(17)18/h5,8H,3-4,6-7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyQUECYESIMSUTRQ-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.24
Rot. Bonds6

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

2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 114574071) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID114574071
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)c1nc(SCC2(CC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H18N2O3S/c1-8(2)12-14-9(16)5-10(15-12)19-7-13(3-4-13)6-11(17)18/h5,8H,3-4,6-7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyQUECYESIMSUTRQ-UHFFFAOYSA-N
XLogP2.24
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid (CID 114574071) is 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid is CC(C)c1nc(SCC2(CC(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is QUECYESIMSUTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(2)12-14-9(16)5-10(15-12)19-7-13(3-4-13)6-11(17)18/h5,8H,3-4,6-7H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 282.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 114574071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).