ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate

C13H21N3O3S — CID 103736277

IUPACethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCCCCCO)nc1N
InChIInChI=1S/C13H21N3O3S/c1-2-19-12(18)10-9-15-13(16-11(10)14)20-8-6-4-3-5-7-17/h9,17H,2-8H2,1H3,(H2,14,15,16)
InChIKeyVUNBBONACARZBZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.88
Rot. Bonds9

About ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate (PubChem CID 103736277) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate
PubChem CID103736277
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Nameethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCCCCCO)nc1N
InChIInChI=1S/C13H21N3O3S/c1-2-19-12(18)10-9-15-13(16-11(10)14)20-8-6-4-3-5-7-17/h9,17H,2-8H2,1H3,(H2,14,15,16)
InChIKeyVUNBBONACARZBZ-UHFFFAOYSA-N
XLogP1.88
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate (CID 103736277) is ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCCCCCCO)nc1N.
What is the InChIKey of ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate?
The InChIKey is VUNBBONACARZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-2-19-12(18)10-9-15-13(16-11(10)14)20-8-6-4-3-5-7-17/h9,17H,2-8H2,1H3,(H2,14,15,16).
What are the key properties of ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 103736277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).