ethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate

C11H15F3N4O2S — CID 138522937

IUPACethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NNC(C)C(F)(F)F
InChIInChI=1S/C11H15F3N4O2S/c1-4-20-9(19)7-5-15-10(21-3)16-8(7)18-17-6(2)11(12,13)14/h5-6,17H,4H2,1-3H3,(H,15,16,18)
InChIKeyVBOHEQBWGTXQNK-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.24
Rot. Bonds6

About ethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate (PubChem CID 138522937) has the molecular formula C11H15F3N4O2S and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate
PubChem CID138522937
Molecular FormulaC11H15F3N4O2S
Molecular Weight324.33 g/mol
Exact Mass324.09
IUPAC Nameethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NNC(C)C(F)(F)F
InChIInChI=1S/C11H15F3N4O2S/c1-4-20-9(19)7-5-15-10(21-3)16-8(7)18-17-6(2)11(12,13)14/h5-6,17H,4H2,1-3H3,(H,15,16,18)
InChIKeyVBOHEQBWGTXQNK-UHFFFAOYSA-N
XLogP2.24
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.24
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
ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-(methylthio)pyrimidine-5-carboxylate
CID 44289907
Ethyl 4-(cyclopentylamino)-2-(methylsulfanyl)pyrimidine-5-carboxylate
CID 9151473
Ethyl 4-amino-2-(3-amino-3-oxopropylthio)pyrimidine-5-carboxylate
CID 16601516
Ethyl 4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carboxylate
CID 295697
Ethyl 4-hydrazinopyrimidine-5-carboxylate
CID 21220648
2-Methylsulfanyl-4-(tetrahydro-2h-pyran-4-ylamino)pyrimidine-5-carboxylic acid ethyl ester
CID 68935807
Ethyl 2-methylsulfanyl-4-(prop-2-enylamino)pyrimidine-5-carboxylate
CID 295704
Ethyl 4-hydrazino-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2781895

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate (CID 138522937) is ethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NNC(C)C(F)(F)F.
What is the InChIKey of ethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate?
The InChIKey is VBOHEQBWGTXQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2S/c1-4-20-9(19)7-5-15-10(21-3)16-8(7)18-17-6(2)11(12,13)14/h5-6,17H,4H2,1-3H3,(H,15,16,18).
What are the key properties of ethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-[2-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 2.24, 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-(1,1,1-trifluoropropan-2-yl)hydrazinyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 138522937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).