ethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate

C10H13F3N4O2S — CID 138523071

IUPACethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NNCC(F)(F)F
InChIInChI=1S/C10H13F3N4O2S/c1-3-19-8(18)6-4-14-9(20-2)16-7(6)17-15-5-10(11,12)13/h4,15H,3,5H2,1-2H3,(H,14,16,17)
InChIKeyANWNZDGJEZWUQN-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.85
Rot. Bonds6

About ethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate (PubChem CID 138523071) has the molecular formula C10H13F3N4O2S and a molecular weight of 310.30 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate
PubChem CID138523071
Molecular FormulaC10H13F3N4O2S
Molecular Weight310.30 g/mol
Exact Mass310.07
IUPAC Nameethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NNCC(F)(F)F
InChIInChI=1S/C10H13F3N4O2S/c1-3-19-8(18)6-4-14-9(20-2)16-7(6)17-15-5-10(11,12)13/h4,15H,3,5H2,1-2H3,(H,14,16,17)
InChIKeyANWNZDGJEZWUQN-UHFFFAOYSA-N
XLogP1.85
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Pyrimidinecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester
CID 222666
4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 97414
4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 1613267
Ethyl 4-[(2-methoxyethyl)amino]-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 3833880
4-Amino-2-(butylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 3142724
Ethyl 4-amino-2-prop-2-enylthiopyrimidine-5-carboxylate
CID 3170183
ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-(methylthio)pyrimidine-5-carboxylate
CID 44289907
Methyl 2-[4-amino-5-(ethoxycarbonyl)pyrimidin-2-ylthio]acetate
CID 939519
4-Amino-2-isobutylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 864840
ethyl 4-(3,4-dimethyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 44289831
Ethyl 2-(methylthio)pyrimidine-5-carboxylate
CID 10442716
{[4-Amino-5-(ethoxycarbonyl)pyrimidin-2-yl]thio}acetic acid
CID 747275

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate (CID 138523071) is ethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NNCC(F)(F)F.
What is the InChIKey of ethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate?
The InChIKey is ANWNZDGJEZWUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O2S/c1-3-19-8(18)6-4-14-9(20-2)16-7(6)17-15-5-10(11,12)13/h4,15H,3,5H2,1-2H3,(H,14,16,17).
What are the key properties of ethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate has a molecular weight of 310.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 138523071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).