ethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate

C11H17N5O4S — CID 10403419

IUPACethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)NNc1nc(N)nc(SC)c1C(=O)OCC
InChIInChI=1S/C11H17N5O4S/c1-4-19-9(17)6-7(15-16-11(18)20-5-2)13-10(12)14-8(6)21-3/h4-5H2,1-3H3,(H,16,18)(H3,12,13,14,15)
InChIKeyPZJQNYIWCVLHQT-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.03
Rot. Bonds6

About ethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate

ethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 10403419) has the molecular formula C11H17N5O4S and a molecular weight of 315.36 g/mol. Its IUPAC name is ethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID10403419
Molecular FormulaC11H17N5O4S
Molecular Weight315.36 g/mol
Exact Mass315.10
IUPAC Nameethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)NNc1nc(N)nc(SC)c1C(=O)OCC
InChIInChI=1S/C11H17N5O4S/c1-4-19-9(17)6-7(15-16-11(18)20-5-2)13-10(12)14-8(6)21-3/h4-5H2,1-3H3,(H,16,18)(H3,12,13,14,15)
InChIKeyPZJQNYIWCVLHQT-UHFFFAOYSA-N
XLogP1.03
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate (CID 10403419) is ethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)NNc1nc(N)nc(SC)c1C(=O)OCC.
What is the InChIKey of ethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is PZJQNYIWCVLHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4S/c1-4-19-9(17)6-7(15-16-11(18)20-5-2)13-10(12)14-8(6)21-3/h4-5H2,1-3H3,(H,16,18)(H3,12,13,14,15).
What are the key properties of ethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate?
ethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 315.36 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 10403419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).