4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one

C11H12N4OS — CID 136680347

IUPAC4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2ncccn2)n1
InChIInChI=1S/C11H12N4OS/c1-2-4-8-7-9(16)15-11(14-8)17-10-12-5-3-6-13-10/h3,5-7H,2,4H2,1H3,(H,14,15,16)
InChIKeyURYZWCOWDDKQKO-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.66
Rot. Bonds4

About 4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one

4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 136680347) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID136680347
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2ncccn2)n1
InChIInChI=1S/C11H12N4OS/c1-2-4-8-7-9(16)15-11(14-8)17-10-12-5-3-6-13-10/h3,5-7H,2,4H2,1H3,(H,14,15,16)
InChIKeyURYZWCOWDDKQKO-UHFFFAOYSA-N
XLogP1.66
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(ethylaminomethyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136835807
2-[[3-(2-aminopropyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136794755
4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
CID 136822019
2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136995221
3-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136739901
3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136886229
2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 137316118
2-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136730594
2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136827979
5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968120
5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 137013138
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one (CID 136680347) is 4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(Sc2ncccn2)n1.
What is the InChIKey of 4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is URYZWCOWDDKQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-2-4-8-7-9(16)15-11(14-8)17-10-12-5-3-6-13-10/h3,5-7H,2,4H2,1H3,(H,14,15,16).
What are the key properties of 4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one?
4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 248.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136680347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).