ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate

C14H20N4O2S — CID 79489504

IUPACethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCCC(C)(C)C#N)nc1N
InChIInChI=1S/C14H20N4O2S/c1-4-20-12(19)10-8-17-13(18-11(10)16)21-7-5-6-14(2,3)9-15/h8H,4-7H2,1-3H3,(H2,16,17,18)
InChIKeyOEHSYFLDJAONTI-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.66
Rot. Bonds7

About ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate (PubChem CID 79489504) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate
PubChem CID79489504
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Nameethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCCC(C)(C)C#N)nc1N
InChIInChI=1S/C14H20N4O2S/c1-4-20-12(19)10-8-17-13(18-11(10)16)21-7-5-6-14(2,3)9-15/h8H,4-7H2,1-3H3,(H2,16,17,18)
InChIKeyOEHSYFLDJAONTI-UHFFFAOYSA-N
XLogP2.66
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate (CID 79489504) is ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCCCC(C)(C)C#N)nc1N.
What is the InChIKey of ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate?
The InChIKey is OEHSYFLDJAONTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-4-20-12(19)10-8-17-13(18-11(10)16)21-7-5-6-14(2,3)9-15/h8H,4-7H2,1-3H3,(H2,16,17,18).
What are the key properties of ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate has a molecular weight of 308.41 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 79489504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).