N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine

C9H12F3N3S — CID 72918277

IUPACN-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCSCCCNc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c1-16-6-2-4-13-7-3-5-14-8(15-7)9(10,11)12/h3,5H,2,4,6H2,1H3,(H,13,14,15)
InChIKeyHDFKNAZMMWCDTB-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.66
Rot. Bonds5

About N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine

N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 72918277) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID72918277
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC NameN-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCSCCCNc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c1-16-6-2-4-13-7-3-5-14-8(15-7)9(10,11)12/h3,5H,2,4,6H2,1H3,(H,13,14,15)
InChIKeyHDFKNAZMMWCDTB-UHFFFAOYSA-N
XLogP2.66
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N,2-N-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine
CID 64830478
6-hydrazinyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775730
2-hydrazinyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine
CID 80912235
2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine
CID 115695390
N-[2-(3,5-dimethylpyrazolidin-4-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 134080376
N-(3-methylsulfanylpropyl)pyrimidin-4-amine
CID 63966158
N-(3-methylsulfanylpropyl)pyrido[2,3-b]pyrazin-6-amine
CID 78995491
N-(4-methylsulfanylbutyl)-2-(trifluoromethyl)pyridin-4-amine
CID 114270158
4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772093
6-ethoxy-2-N-(3-methylsulfanylpropyl)pyridine-2,5-diamine
CID 63981193
2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine
CID 116795959
N'-ethyl-N'-(3-methylphenyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]ethane-1,2-diamine
CID 72884771

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine (CID 72918277) is N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine is CSCCCNc1ccnc(C(F)(F)F)n1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is HDFKNAZMMWCDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-16-6-2-4-13-7-3-5-14-8(15-7)9(10,11)12/h3,5H,2,4,6H2,1H3,(H,13,14,15).
What are the key properties of N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine?
N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 251.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 72918277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).