[ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate

C13H21N3O2S — CID 175054104

IUPAC[ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCCCCN(CC)OC(=O)c1cnc(SC)nc1
InChIInChI=1S/C13H21N3O2S/c1-4-6-7-8-16(5-2)18-12(17)11-9-14-13(19-3)15-10-11/h9-10H,4-8H2,1-3H3
InChIKeyCUPMPSRPIZEQOV-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.78
Rot. Bonds8

About [ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate

[ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 175054104) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is [ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID175054104
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name[ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCCCCN(CC)OC(=O)c1cnc(SC)nc1
InChIInChI=1S/C13H21N3O2S/c1-4-6-7-8-16(5-2)18-12(17)11-9-14-13(19-3)15-10-11/h9-10H,4-8H2,1-3H3
InChIKeyCUPMPSRPIZEQOV-UHFFFAOYSA-N
XLogP2.78
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of [ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate (CID 175054104) is [ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for [ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for [ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate is CCCCCN(CC)OC(=O)c1cnc(SC)nc1.
What is the InChIKey of [ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is CUPMPSRPIZEQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-6-7-8-16(5-2)18-12(17)11-9-14-13(19-3)15-10-11/h9-10H,4-8H2,1-3H3.
What are the key properties of [ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate?
[ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 283.40 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 175054104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).