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

C12H19N3O2S — CID 114214988

IUPAC4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid
SMILESCCN(CC)CCSc1nc(C)ncc1C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-4-15(5-2)6-7-18-11-10(12(16)17)8-13-9(3)14-11/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyIHOPUMIFBHKXKZ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.92
Rot. Bonds7

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

4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid (PubChem CID 114214988) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid
PubChem CID114214988
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid
SMILESCCN(CC)CCSc1nc(C)ncc1C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-4-15(5-2)6-7-18-11-10(12(16)17)8-13-9(3)14-11/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyIHOPUMIFBHKXKZ-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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Related Compounds

2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid
CID 83184002
2,4-dimethylpyrimidine-5-carboxylic acid
CID 6487595
2-[3-(diethylamino)propyl-ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 102994032
2-(2,5-dichloropyrimidin-4-yl)sulfanyl-N,N-diethylethanamine
CID 79632122
2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid
CID 24803278
4-[2-(diethylamino)ethylsulfanyl]-5-fluoropyrimidin-2-amine
CID 80890818
4-[3-(diethylamino)propyl-ethylamino]-6-methylpyridine-3-carboxylic acid
CID 102994015
2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid
CID 66054935
2-[2-(diethylamino)ethylsulfanyl]-6-methylpyridin-3-amine
CID 81138010
1-[5-[2-(diethylamino)ethylsulfanyl]-2-pyridinyl]propan-1-one
CID 112584005
3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid
CID 82802188
4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid
CID 115148828

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid (CID 114214988) is 4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid is CCN(CC)CCSc1nc(C)ncc1C(=O)O.
What is the InChIKey of 4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid?
The InChIKey is IHOPUMIFBHKXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-4-15(5-2)6-7-18-11-10(12(16)17)8-13-9(3)14-11/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid?
4-[2-(diethylamino)ethylsulfanyl]-2-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 4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 114214988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).