1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine

C16H19F3N6OS — CID 21279732

IUPAC1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1cnc(CCCSc2cccc(N/C(N)=N/CC(F)(F)F)n2)[nH]c1=O
InChIInChI=1S/C16H19F3N6OS/c1-10-8-21-11(24-14(10)26)5-3-7-27-13-6-2-4-12(23-13)25-15(20)22-9-16(17,18)19/h2,4,6,8H,3,5,7,9H2,1H3,(H,21,24,26)(H3,20,22,23,25)
InChIKeyNJOSSEOQHAMKMD-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.49
Rot. Bonds7

About 1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine

1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21279732) has the molecular formula C16H19F3N6OS and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21279732
Molecular FormulaC16H19F3N6OS
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1cnc(CCCSc2cccc(N/C(N)=N/CC(F)(F)F)n2)[nH]c1=O
InChIInChI=1S/C16H19F3N6OS/c1-10-8-21-11(24-14(10)26)5-3-7-27-13-6-2-4-12(23-13)25-15(20)22-9-16(17,18)19/h2,4,6,8H,3,5,7,9H2,1H3,(H,21,24,26)(H3,20,22,23,25)
InChIKeyNJOSSEOQHAMKMD-UHFFFAOYSA-N
XLogP2.49
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.49
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'}

Analyze 1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21279732) is 1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine is Cc1cnc(CCCSc2cccc(N/C(N)=N/CC(F)(F)F)n2)[nH]c1=O.
What is the InChIKey of 1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is NJOSSEOQHAMKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6OS/c1-10-8-21-11(24-14(10)26)5-3-7-27-13-6-2-4-12(23-13)25-15(20)22-9-16(17,18)19/h2,4,6,8H,3,5,7,9H2,1H3,(H,21,24,26)(H3,20,22,23,25).
What are the key properties of 1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 400.43 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21279732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).