N,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C13H19N3O3S — CID 846106

IUPACN,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESC=CCc1c(O)nc(SCC(=O)N(CC)CC)[nH]c1=O
InChIInChI=1S/C13H19N3O3S/c1-4-7-9-11(18)14-13(15-12(9)19)20-8-10(17)16(5-2)6-3/h4H,1,5-8H2,2-3H3,(H2,14,15,18,19)
InChIKeyDQNGPDOOUOVZIF-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.16
Rot. Bonds7

About N,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 846106) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is N,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID846106
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC NameN,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESC=CCc1c(O)nc(SCC(=O)N(CC)CC)[nH]c1=O
InChIInChI=1S/C13H19N3O3S/c1-4-7-9-11(18)14-13(15-12(9)19)20-8-10(17)16(5-2)6-3/h4H,1,5-8H2,2-3H3,(H2,14,15,18,19)
InChIKeyDQNGPDOOUOVZIF-UHFFFAOYSA-N
XLogP1.16
TPSA86.29 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 ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 846106) is N,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is C=CCc1c(O)nc(SCC(=O)N(CC)CC)[nH]c1=O.
What is the InChIKey of N,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is DQNGPDOOUOVZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-7-9-11(18)14-13(15-12(9)19)20-8-10(17)16(5-2)6-3/h4H,1,5-8H2,2-3H3,(H2,14,15,18,19).
What are the key properties of N,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 297.38 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 846106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).