methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate

C16H18N2O3S — CID 135496704

IUPACmethyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCCCc1cc(=O)[nH]c(SCc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C16H18N2O3S/c1-3-4-13-9-14(19)18-16(17-13)22-10-11-5-7-12(8-6-11)15(20)21-2/h5-9H,3-4,10H2,1-2H3,(H,17,18,19)
InChIKeyDXWDDWKCRZJOCJ-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.80
Rot. Bonds6

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

methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 135496704) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID135496704
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCCCc1cc(=O)[nH]c(SCc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C16H18N2O3S/c1-3-4-13-9-14(19)18-16(17-13)22-10-11-5-7-12(8-6-11)15(20)21-2/h5-9H,3-4,10H2,1-2H3,(H,17,18,19)
InChIKeyDXWDDWKCRZJOCJ-UHFFFAOYSA-N
XLogP2.80
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 135496704) is methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate is CCCc1cc(=O)[nH]c(SCc2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is DXWDDWKCRZJOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-4-13-9-14(19)18-16(17-13)22-10-11-5-7-12(8-6-11)15(20)21-2/h5-9H,3-4,10H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 318.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 135496704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).