ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate

C13H20N4O2S — CID 166220513

IUPACethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC2CCN(C)C2)nc1N
InChIInChI=1S/C13H20N4O2S/c1-3-19-12(18)10-6-15-13(16-11(10)14)20-8-9-4-5-17(2)7-9/h6,9H,3-5,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyUNKINBAGVMYIND-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.28
Rot. Bonds5

About ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 166220513) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID166220513
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Nameethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC2CCN(C)C2)nc1N
InChIInChI=1S/C13H20N4O2S/c1-3-19-12(18)10-6-15-13(16-11(10)14)20-8-9-4-5-17(2)7-9/h6,9H,3-5,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyUNKINBAGVMYIND-UHFFFAOYSA-N
XLogP1.28
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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ethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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CID 115279921
ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906305
ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
CID 78910001
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate (CID 166220513) is ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC2CCN(C)C2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is UNKINBAGVMYIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-3-19-12(18)10-6-15-13(16-11(10)14)20-8-9-4-5-17(2)7-9/h6,9H,3-5,7-8H2,1-2H3,(H2,14,15,16).
What are the key properties of ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 296.40 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 166220513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).