6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione

C16H21N3O2S — CID 58656372

IUPAC6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCS)c(=O)[nH]2)ccc1C
InChIInChI=1S/C16H21N3O2S/c1-3-12-9-13(6-5-11(12)2)17-14-10-15(20)19(7-4-8-22)16(21)18-14/h5-6,9-10,17,22H,3-4,7-8H2,1-2H3,(H,18,21)
InChIKeyJBUBVYOEPVQXHP-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.47
Rot. Bonds6

About 6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione

6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione (PubChem CID 58656372) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione
PubChem CID58656372
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCS)c(=O)[nH]2)ccc1C
InChIInChI=1S/C16H21N3O2S/c1-3-12-9-13(6-5-11(12)2)17-14-10-15(20)19(7-4-8-22)16(21)18-14/h5-6,9-10,17,22H,3-4,7-8H2,1-2H3,(H,18,21)
InChIKeyJBUBVYOEPVQXHP-UHFFFAOYSA-N
XLogP2.47
TPSA66.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione (CID 58656372) is 6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCS)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione?
The InChIKey is JBUBVYOEPVQXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-12-9-13(6-5-11(12)2)17-14-10-15(20)19(7-4-8-22)16(21)18-14/h5-6,9-10,17,22H,3-4,7-8H2,1-2H3,(H,18,21).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione has a molecular weight of 319.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 58656372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).