[4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate

C14H12N4O3S — CID 569426

IUPAC[4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate
SMILESCOCSc1nc(OC(=O)c2ccccc2)nc(N)c1C#N
InChIInChI=1S/C14H12N4O3S/c1-20-8-22-12-10(7-15)11(16)17-14(18-12)21-13(19)9-5-3-2-4-6-9/h2-6H,8H2,1H3,(H2,16,17,18)
InChIKeyFQYVYIFIRBODQD-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.85
Rot. Bonds5

About [4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate

[4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate (PubChem CID 569426) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is [4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate.

Molecular Properties

Compound Name[4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate
PubChem CID569426
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name[4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate
SMILESCOCSc1nc(OC(=O)c2ccccc2)nc(N)c1C#N
InChIInChI=1S/C14H12N4O3S/c1-20-8-22-12-10(7-15)11(16)17-14(18-12)21-13(19)9-5-3-2-4-6-9/h2-6H,8H2,1H3,(H2,16,17,18)
InChIKeyFQYVYIFIRBODQD-UHFFFAOYSA-N
XLogP1.85
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate?
The IUPAC name of [4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate (CID 569426) is [4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate.
What is the SMILES notation for [4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate?
The canonical SMILES for [4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate is COCSc1nc(OC(=O)c2ccccc2)nc(N)c1C#N.
What is the InChIKey of [4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate?
The InChIKey is FQYVYIFIRBODQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-20-8-22-12-10(7-15)11(16)17-14(18-12)21-13(19)9-5-3-2-4-6-9/h2-6H,8H2,1H3,(H2,16,17,18).
What are the key properties of [4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate?
[4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate has a molecular weight of 316.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-5-cyano-6-(methoxymethylsulfanyl)pyrimidin-2-yl] benzoate is sourced from PubChem (CID 569426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).