propan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate

C17H20N2O4S — CID 136684366

IUPACpropan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOCc1cc(=O)[nH]c(SCc2ccc(C(=O)OC(C)C)cc2)n1
InChIInChI=1S/C17H20N2O4S/c1-11(2)23-16(21)13-6-4-12(5-7-13)10-24-17-18-14(9-22-3)8-15(20)19-17/h4-8,11H,9-10H2,1-3H3,(H,18,19,20)
InChIKeyIXHITDYCZUIWAP-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.77
Rot. Bonds7

About propan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate

propan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 136684366) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is propan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID136684366
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Namepropan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOCc1cc(=O)[nH]c(SCc2ccc(C(=O)OC(C)C)cc2)n1
InChIInChI=1S/C17H20N2O4S/c1-11(2)23-16(21)13-6-4-12(5-7-13)10-24-17-18-14(9-22-3)8-15(20)19-17/h4-8,11H,9-10H2,1-3H3,(H,18,19,20)
InChIKeyIXHITDYCZUIWAP-UHFFFAOYSA-N
XLogP2.77
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of propan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 136684366) is propan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for propan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate is COCc1cc(=O)[nH]c(SCc2ccc(C(=O)OC(C)C)cc2)n1.
What is the InChIKey of propan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is IXHITDYCZUIWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-11(2)23-16(21)13-6-4-12(5-7-13)10-24-17-18-14(9-22-3)8-15(20)19-17/h4-8,11H,9-10H2,1-3H3,(H,18,19,20).
What are the key properties of propan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
propan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 348.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 136684366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).