4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one

C13H15N3OS — CID 135473428

IUPAC4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cccnc2)n1
InChIInChI=1S/C13H15N3OS/c1-2-4-11-7-12(17)16-13(15-11)18-9-10-5-3-6-14-8-10/h3,5-8H,2,4,9H2,1H3,(H,15,16,17)
InChIKeyIOHJYEMFLOFZFE-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.41
Rot. Bonds5

About 4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one

4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135473428) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135473428
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cccnc2)n1
InChIInChI=1S/C13H15N3OS/c1-2-4-11-7-12(17)16-13(15-11)18-9-10-5-3-6-14-8-10/h3,5-8H,2,4,9H2,1H3,(H,15,16,17)
InChIKeyIOHJYEMFLOFZFE-UHFFFAOYSA-N
XLogP2.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Pyridin-2-Yl-7,8-Dihydro-5h-Thiopyrano[4,3-D]pyrimidin-4-Ol
CID 135418937
6-Methyl-2-(3-pyridinyl)-4-pyrimidinol
CID 135439676
2-(Pyridin-3-yl)-6-(trifluoromethyl)pyrimidin-4-ol
CID 135410009
(Z)-2-(piperidin-1-yl)-5-(pyridin-4-ylmethylene)thiazol-4(5H)-one
CID 725712
N-(4-acetyl-5-methyl-5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 3250498
3-Methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7161991
4-ethyl-5-methyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135400715
2-(Phenylimino)-5-(3-pyridinylmethylene)-1,3-thiazolidin-4-one
CID 135460418
(2E,5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-2-(pyridin-3-ylimino)-1,3-thiazolidin-4-one
CID 135493319
4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135496702
(2Z,5Z)-2-[(3-methylphenyl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135547125
4,6,6-trimethyl-3-(pyridin-2-ylsulfanyl)-5,6-dihydropyridin-2(1H)-one
CID 658844

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one (CID 135473428) is 4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2cccnc2)n1.
What is the InChIKey of 4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is IOHJYEMFLOFZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-4-11-7-12(17)16-13(15-11)18-9-10-5-3-6-14-8-10/h3,5-8H,2,4,9H2,1H3,(H,15,16,17).
What are the key properties of 4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 261.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135473428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).