2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid

C13H19N3O3S — CID 62325820

IUPAC2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCNC(=O)CCSc1nc(CC)nc(C)c1C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-4-9-15-8(3)11(13(18)19)12(16-9)20-7-6-10(17)14-5-2/h4-7H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyLJFNOGVDKCMWSF-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.66
Rot. Bonds7

About 2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid

2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 62325820) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID62325820
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCNC(=O)CCSc1nc(CC)nc(C)c1C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-4-9-15-8(3)11(13(18)19)12(16-9)20-7-6-10(17)14-5-2/h4-7H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyLJFNOGVDKCMWSF-UHFFFAOYSA-N
XLogP1.66
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid (CID 62325820) is 2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid is CCNC(=O)CCSc1nc(CC)nc(C)c1C(=O)O.
What is the InChIKey of 2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is LJFNOGVDKCMWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-9-15-8(3)11(13(18)19)12(16-9)20-7-6-10(17)14-5-2/h4-7H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid?
2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 62325820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).