2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C8H10F3N3OS — CID 136923310

IUPAC2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNCCCSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C8H10F3N3OS/c9-8(10,11)5-4-6(15)14-7(13-5)16-3-1-2-12/h4H,1-3,12H2,(H,13,14,15)
InChIKeyWMHMNBNVUKXZJX-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.23
Rot. Bonds4

About 2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136923310) has the molecular formula C8H10F3N3OS and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136923310
Molecular FormulaC8H10F3N3OS
Molecular Weight253.25 g/mol
Exact Mass253.05
IUPAC Name2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNCCCSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C8H10F3N3OS/c9-8(10,11)5-4-6(15)14-7(13-5)16-3-1-2-12/h4H,1-3,12H2,(H,13,14,15)
InChIKeyWMHMNBNVUKXZJX-UHFFFAOYSA-N
XLogP1.23
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797626
2-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797551
2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137152958
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136794905
N,N-bis(2-methylpropyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136797616
2-[(2-bromophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 154860302
4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine
CID 84614974
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706587
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923123
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 146025421
N-cyclopentyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135561678
2-(2-oxo-2-pyridin-3-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 146025397

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136923310) is 2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is NCCCSc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is WMHMNBNVUKXZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3OS/c9-8(10,11)5-4-6(15)14-7(13-5)16-3-1-2-12/h4H,1-3,12H2,(H,13,14,15).
What are the key properties of 2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 253.25 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136923310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).