ethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate

C13H19N3O3S — CID 103134857

IUPACethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC2CCC(C)O2)nc1N
InChIInChI=1S/C13H19N3O3S/c1-3-18-12(17)10-6-15-13(16-11(10)14)20-7-9-5-4-8(2)19-9/h6,8-9H,3-5,7H2,1-2H3,(H2,14,15,16)
InChIKeyXJNOAEJWOZKKLQ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.90
Rot. Bonds5

About ethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 103134857) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID103134857
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Nameethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC2CCC(C)O2)nc1N
InChIInChI=1S/C13H19N3O3S/c1-3-18-12(17)10-6-15-13(16-11(10)14)20-7-9-5-4-8(2)19-9/h6,8-9H,3-5,7H2,1-2H3,(H2,14,15,16)
InChIKeyXJNOAEJWOZKKLQ-UHFFFAOYSA-N
XLogP1.90
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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ethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
CID 47069713
ethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861802
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861804
ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906305
ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
CID 78910001

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate (CID 103134857) is ethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC2CCC(C)O2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is XJNOAEJWOZKKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-18-12(17)10-6-15-13(16-11(10)14)20-7-9-5-4-8(2)19-9/h6,8-9H,3-5,7H2,1-2H3,(H2,14,15,16).
What are the key properties of ethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.90, 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-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 103134857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).