ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate

C13H21N3O3S — CID 115596148

IUPACethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCOC(C)(C)C)nc1N
InChIInChI=1S/C13H21N3O3S/c1-5-18-11(17)9-8-15-12(16-10(9)14)20-7-6-19-13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,15,16)
InChIKeyOQAMAFNSCVMPRK-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.14
Rot. Bonds6

About ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 115596148) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate
PubChem CID115596148
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Nameethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCOC(C)(C)C)nc1N
InChIInChI=1S/C13H21N3O3S/c1-5-18-11(17)9-8-15-12(16-10(9)14)20-7-6-19-13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,15,16)
InChIKeyOQAMAFNSCVMPRK-UHFFFAOYSA-N
XLogP2.14
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.14
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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Related Compounds

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CID 16543032
ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate
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CID 78908165
ethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
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ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
CID 82928927
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate (CID 115596148) is ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCCOC(C)(C)C)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is OQAMAFNSCVMPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-5-18-11(17)9-8-15-12(16-10(9)14)20-7-6-19-13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,15,16).
What are the key properties of ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 115596148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).