N-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C13H21N3O3S — CID 3149858

IUPACN-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc(O)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C13H21N3O3S/c1-4-5-6-14-9(17)7-20-13-15-11(18)10(8(2)3)12(19)16-13/h8H,4-7H2,1-3H3,(H,14,17)(H2,15,16,18,19)
InChIKeyFYQYBBOIYNXAMY-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.61
Rot. Bonds7

About N-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3149858) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID3149858
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameN-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc(O)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C13H21N3O3S/c1-4-5-6-14-9(17)7-20-13-15-11(18)10(8(2)3)12(19)16-13/h8H,4-7H2,1-3H3,(H,14,17)(H2,15,16,18,19)
InChIKeyFYQYBBOIYNXAMY-UHFFFAOYSA-N
XLogP1.61
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 3149858) is N-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCCNC(=O)CSc1nc(O)c(C(C)C)c(=O)[nH]1.
What is the InChIKey of N-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is FYQYBBOIYNXAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-5-6-14-9(17)7-20-13-15-11(18)10(8(2)3)12(19)16-13/h8H,4-7H2,1-3H3,(H,14,17)(H2,15,16,18,19).
What are the key properties of N-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 299.40 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3149858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).