ethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate

C10H13F2N3O2S — CID 126540327

IUPACethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NCC(F)F
InChIInChI=1S/C10H13F2N3O2S/c1-3-17-9(16)6-4-14-10(18-2)15-8(6)13-5-7(11)12/h4,7H,3,5H2,1-2H3,(H,13,14,15)
InChIKeyPBVMEOYTMUNLQL-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.05
Rot. Bonds6

About ethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 126540327) has the molecular formula C10H13F2N3O2S and a molecular weight of 277.30 g/mol. Its IUPAC name is ethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID126540327
Molecular FormulaC10H13F2N3O2S
Molecular Weight277.30 g/mol
Exact Mass277.07
IUPAC Nameethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NCC(F)F
InChIInChI=1S/C10H13F2N3O2S/c1-3-17-9(16)6-4-14-10(18-2)15-8(6)13-5-7(11)12/h4,7H,3,5H2,1-2H3,(H,13,14,15)
InChIKeyPBVMEOYTMUNLQL-UHFFFAOYSA-N
XLogP2.05
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Pyrimidinecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester
CID 222666
Ethyl 4-amino-2-methylpyrimidine-5-carboxylate
CID 231662
4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester
CID 80008
4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 97414
Ethyl 2-(methylthio)-4-(1-pyrrolidinyl)-5-pyrimidinecarboxylate
CID 1484746
4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 1613267
Ethyl 4-[(2-methoxyethyl)amino]-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 3833880
Ethyl 2,4-diaminopyrimidine-5-carboxylate
CID 222669
Ethyl 2-aminopyrimidine-5-carboxylate
CID 295889
4-Amino-2-(butylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 3142724
Ethyl 4-amino-2-prop-2-enylthiopyrimidine-5-carboxylate
CID 3170183
Methyl 2-[4-amino-5-(ethoxycarbonyl)pyrimidin-2-ylthio]acetate
CID 939519

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate (CID 126540327) is ethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NCC(F)F.
What is the InChIKey of ethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is PBVMEOYTMUNLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2S/c1-3-17-9(16)6-4-14-10(18-2)15-8(6)13-5-7(11)12/h4,7H,3,5H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-difluoroethylamino)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 126540327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).