2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid

C12H19N3O2S — CID 83184002

IUPAC2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCCN(CC)CCSc1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C12H19N3O2S/c1-4-15(5-2)6-7-18-12-13-8-10(11(16)17)9(3)14-12/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyIWBAPIGWXASKMW-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.92
Rot. Bonds7

About 2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid

2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 83184002) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID83184002
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCCN(CC)CCSc1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C12H19N3O2S/c1-4-15(5-2)6-7-18-12-13-8-10(11(16)17)9(3)14-12/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyIWBAPIGWXASKMW-UHFFFAOYSA-N
XLogP1.92
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid (CID 83184002) is 2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid is CCN(CC)CCSc1ncc(C(=O)O)c(C)n1.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is IWBAPIGWXASKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-4-15(5-2)6-7-18-12-13-8-10(11(16)17)9(3)14-12/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid?
2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83184002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).