3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol

C9H12F3N3OS — CID 106775243

IUPAC3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESCNc1cc(SCCCO)nc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3OS/c1-13-6-5-7(17-4-2-3-16)15-8(14-6)9(10,11)12/h5,16H,2-4H2,1H3,(H,13,14,15)
InChIKeyROKUDSWGFZIRDL-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.01
Rot. Bonds5

About 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol

3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol (PubChem CID 106775243) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
PubChem CID106775243
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESCNc1cc(SCCCO)nc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3OS/c1-13-6-5-7(17-4-2-3-16)15-8(14-6)9(10,11)12/h5,16H,2-4H2,1H3,(H,13,14,15)
InChIKeyROKUDSWGFZIRDL-UHFFFAOYSA-N
XLogP2.01
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-Fluoropyrimidin-4-yl)sulfanylpropan-1-ol
CID 104086043
1,1,1-Trifluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-2-ol
CID 105647170
1,1-Difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-2-ol
CID 105647753
N-[2-(2,2-difluoroethoxy)ethyl]-6-methylsulfanylpyrimidin-4-amine
CID 105913026
3-[[6-(Ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
CID 106163400
3-[[6-(Methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
CID 106163521
3-[[6-Amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
CID 106163550
2,2-Difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol
CID 106172234
2,2-Difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol
CID 106179286
3-[(6-Amino-2-methylsulfanylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
CID 106179433
2,2-Difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 106179436
3-[2-[[6-(Ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311656

Frequently Asked Questions

What is the IUPAC name of 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
The IUPAC name of 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol (CID 106775243) is 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol is CNc1cc(SCCCO)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
The InChIKey is ROKUDSWGFZIRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-13-6-5-7(17-4-2-3-16)15-8(14-6)9(10,11)12/h5,16H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol has a molecular weight of 267.28 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 106775243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).