ethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate

C13H19N3O3S — CID 168916825

IUPACethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCCCNc1nc(SC)nc(C=O)c1C(=O)OCC
InChIInChI=1S/C13H19N3O3S/c1-4-6-7-14-11-10(12(18)19-5-2)9(8-17)15-13(16-11)20-3/h8H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyNZBMZKZUFXRETF-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.40
Rot. Bonds8

About ethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 168916825) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID168916825
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Nameethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCCCNc1nc(SC)nc(C=O)c1C(=O)OCC
InChIInChI=1S/C13H19N3O3S/c1-4-6-7-14-11-10(12(18)19-5-2)9(8-17)15-13(16-11)20-3/h8H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyNZBMZKZUFXRETF-UHFFFAOYSA-N
XLogP2.40
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate (CID 168916825) is ethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate is CCCCNc1nc(SC)nc(C=O)c1C(=O)OCC.
What is the InChIKey of ethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is NZBMZKZUFXRETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-6-7-14-11-10(12(18)19-5-2)9(8-17)15-13(16-11)20-3/h8H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of ethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 168916825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).