ethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

C13H13N3O2S — CID 134914825

IUPACethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(N)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C13H13N3O2S/c1-2-18-13(17)9-10(14)15-11(16-12(9)19)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,14,15,16,19)
InChIKeyUAIMGAIBJOTIJX-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.57
Rot. Bonds3

About ethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

ethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 134914825) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is ethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID134914825
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Nameethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(N)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C13H13N3O2S/c1-2-18-13(17)9-10(14)15-11(16-12(9)19)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,14,15,16,19)
InChIKeyUAIMGAIBJOTIJX-UHFFFAOYSA-N
XLogP2.57
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 134914825) is ethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(N)[nH]c(-c2ccccc2)nc1=S.
What is the InChIKey of ethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is UAIMGAIBJOTIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-18-13(17)9-10(14)15-11(16-12(9)19)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,14,15,16,19).
What are the key properties of ethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
ethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 275.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 134914825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).