ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate

C15H17N5O5S — CID 15550324

IUPACethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SNC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C15H17N5O5S/c1-4-25-13(21)9-6-5-7-16-12(9)26-20-15(22)19-14-17-10(23-2)8-11(18-14)24-3/h5-8H,4H2,1-3H3,(H2,17,18,19,20,22)
InChIKeyRQYCNGIRPDPNET-UHFFFAOYSA-N
MW379.40 g/mol
LogP1.89
Rot. Bonds7

About ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate

ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate (PubChem CID 15550324) has the molecular formula C15H17N5O5S and a molecular weight of 379.40 g/mol. Its IUPAC name is ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate
PubChem CID15550324
Molecular FormulaC15H17N5O5S
Molecular Weight379.40 g/mol
Exact Mass379.10
IUPAC Nameethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SNC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C15H17N5O5S/c1-4-25-13(21)9-6-5-7-16-12(9)26-20-15(22)19-14-17-10(23-2)8-11(18-14)24-3/h5-8H,4H2,1-3H3,(H2,17,18,19,20,22)
InChIKeyRQYCNGIRPDPNET-UHFFFAOYSA-N
XLogP1.89
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate (CID 15550324) is ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate is CCOC(=O)c1cccnc1SNC(=O)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate?
The InChIKey is RQYCNGIRPDPNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5S/c1-4-25-13(21)9-6-5-7-16-12(9)26-20-15(22)19-14-17-10(23-2)8-11(18-14)24-3/h5-8H,4H2,1-3H3,(H2,17,18,19,20,22).
What are the key properties of ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate?
ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate has a molecular weight of 379.40 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 15550324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).