4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid

C12H17N3O3S — CID 43514193

IUPAC4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCCNC(=O)C(C)Sc1nc(C)nc(C)c1C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-5-13-10(16)7(3)19-11-9(12(17)18)6(2)14-8(4)15-11/h7H,5H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyRWBZEWNGPKNKAW-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.41
Rot. Bonds5

About 4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid

4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 43514193) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID43514193
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCCNC(=O)C(C)Sc1nc(C)nc(C)c1C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-5-13-10(16)7(3)19-11-9(12(17)18)6(2)14-8(4)15-11/h7H,5H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyRWBZEWNGPKNKAW-UHFFFAOYSA-N
XLogP1.41
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid (CID 43514193) is 4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid is CCNC(=O)C(C)Sc1nc(C)nc(C)c1C(=O)O.
What is the InChIKey of 4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is RWBZEWNGPKNKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-5-13-10(16)7(3)19-11-9(12(17)18)6(2)14-8(4)15-11/h7H,5H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid?
4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).