1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

C10H15F3N6S — CID 21298720

IUPAC1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCSCc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C10H15F3N6S/c11-10(12,13)6-17-9(15)19-7-1-3-16-8(18-7)5-20-4-2-14/h1,3H,2,4-6,14H2,(H3,15,16,17,18,19)
InChIKeyWVRCYXCWGORVCA-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.96
Rot. Bonds6

About 1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298720) has the molecular formula C10H15F3N6S and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298720
Molecular FormulaC10H15F3N6S
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCSCc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C10H15F3N6S/c11-10(12,13)6-17-9(15)19-7-1-3-16-8(18-7)5-20-4-2-14/h1,3H,2,4-6,14H2,(H3,15,16,17,18,19)
InChIKeyWVRCYXCWGORVCA-UHFFFAOYSA-N
XLogP0.96
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(Trifluoromethyl)pyrimidin-4-amine
CID 244056
2-(Ethylthio)pyrimidin-4-amine
CID 565730
2-Amino-4-(3-aminopropylamino)pyrimidine
CID 459831
4-N-[3-(methylamino)propyl]pyrimidine-2,4-diamine
CID 49856815
4-N-(3-aminopropyl)-4-N-methylpyrimidine-2,4-diamine
CID 49856816
N,2-dimethylpyrimidin-4-amine
CID 13925310
2-(Aminomethyl)pyrimidin-4-amine
CID 55262859
4-N-butylpyrimidine-2,4-diamine
CID 57139455
2-(Difluoromethyl)pyrimidin-4-amine
CID 124037092
2-(Pentylsulfanyl)pyrimidin-4-amine
CID 308588
1-[2-(Pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea
CID 47066716
N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine
CID 72887542

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298720) is 1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is NCCSCc1nccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is WVRCYXCWGORVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N6S/c11-10(12,13)6-17-9(15)19-7-1-3-16-8(18-7)5-20-4-2-14/h1,3H,2,4-6,14H2,(H3,15,16,17,18,19).
What are the key properties of 1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 308.33 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).