ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate

C11H17N3O3S — CID 78925728

IUPACethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCCCO)nc1N
InChIInChI=1S/C11H17N3O3S/c1-2-17-10(16)8-7-13-11(14-9(8)12)18-6-4-3-5-15/h7,15H,2-6H2,1H3,(H2,12,13,14)
InChIKeyHAQFZLAMHDVYPD-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.10
Rot. Bonds7

About ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate (PubChem CID 78925728) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate
PubChem CID78925728
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Nameethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCCCO)nc1N
InChIInChI=1S/C11H17N3O3S/c1-2-17-10(16)8-7-13-11(14-9(8)12)18-6-4-3-5-15/h7,15H,2-6H2,1H3,(H2,12,13,14)
InChIKeyHAQFZLAMHDVYPD-UHFFFAOYSA-N
XLogP1.10
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.10
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

ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate
CID 103736277
ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
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ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate
CID 115596148
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ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
CID 864377
ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate
CID 78908165
ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
CID 82928927
ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate
CID 47502464
ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
CID 16543032
ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
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CID 115330608

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate (CID 78925728) is ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCCCCO)nc1N.
What is the InChIKey of ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate?
The InChIKey is HAQFZLAMHDVYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-2-17-10(16)8-7-13-11(14-9(8)12)18-6-4-3-5-15/h7,15H,2-6H2,1H3,(H2,12,13,14).
What are the key properties of ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate has a molecular weight of 271.34 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 78925728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).