N-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide

C12H19N3O2S — CID 90875368

IUPACN-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide
SMILESCCCCNC(=O)Cc1cnc(C(C)S)[nH]c1=O
InChIInChI=1S/C12H19N3O2S/c1-3-4-5-13-10(16)6-9-7-14-11(8(2)18)15-12(9)17/h7-8,18H,3-6H2,1-2H3,(H,13,16)(H,14,15,17)
InChIKeyYZXKFEOVKBIOFG-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.22
Rot. Bonds6

About N-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide

N-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide (PubChem CID 90875368) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide
PubChem CID90875368
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC NameN-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide
SMILESCCCCNC(=O)Cc1cnc(C(C)S)[nH]c1=O
InChIInChI=1S/C12H19N3O2S/c1-3-4-5-13-10(16)6-9-7-14-11(8(2)18)15-12(9)17/h7-8,18H,3-6H2,1-2H3,(H,13,16)(H,14,15,17)
InChIKeyYZXKFEOVKBIOFG-UHFFFAOYSA-N
XLogP1.22
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;ethane
CID 143940488
N-butyl-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;ethane
CID 143940615
2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)-N,N-dimethylacetamide
CID 169664171
2,3-Dimethyl-5-[2-(methylamino)ethyl]pyrimidin-4-one
CID 83875792
3-Ethyl-2-methyl-5-[2-(methylamino)ethyl]pyrimidin-4-one
CID 83879429
N,N-diethyl-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 143940489
N-butyl-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 143940616

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide?
The IUPAC name of N-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide (CID 90875368) is N-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide?
The canonical SMILES for N-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide is CCCCNC(=O)Cc1cnc(C(C)S)[nH]c1=O.
What is the InChIKey of N-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide?
The InChIKey is YZXKFEOVKBIOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-3-4-5-13-10(16)6-9-7-14-11(8(2)18)15-12(9)17/h7-8,18H,3-6H2,1-2H3,(H,13,16)(H,14,15,17).
What are the key properties of N-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide?
N-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide has a molecular weight of 269.37 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[6-oxo-2-(1-sulfanylethyl)-1H-pyrimidin-5-yl]acetamide is sourced from PubChem (CID 90875368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).