1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine

C14H20F3N9S — CID 21298699

IUPAC1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine
SMILESC/N=C(\NC#N)NCCCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C14H20F3N9S/c1-20-12(24-9-18)21-5-2-3-7-27-13-22-6-4-10(26-13)25-11(19)23-8-14(15,16)17/h4,6H,2-3,5,7-8H2,1H3,(H2,20,21,24)(H3,19,22,23,25,26)
InChIKeyOGOYHJIWZIXJOG-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.28
Rot. Bonds8

About 1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine

1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine (PubChem CID 21298699) has the molecular formula C14H20F3N9S and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine
PubChem CID21298699
Molecular FormulaC14H20F3N9S
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine
SMILESC/N=C(\NC#N)NCCCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C14H20F3N9S/c1-20-12(24-9-18)21-5-2-3-7-27-13-22-6-4-10(26-13)25-11(19)23-8-14(15,16)17/h4,6H,2-3,5,7-8H2,1H3,(H2,20,21,24)(H3,19,22,23,25,26)
InChIKeyOGOYHJIWZIXJOG-UHFFFAOYSA-N
XLogP1.28
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine
CID 173403368
1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298746
N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide
CID 21279829
1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 21298796
1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298730
1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine
CID 21279817
1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298803
1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea
CID 21298875
1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21279822
N-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide
CID 57202554
1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54309836
1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine
CID 54216108

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine (CID 21298699) is 1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine is C/N=C(\NC#N)NCCCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine?
The InChIKey is OGOYHJIWZIXJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N9S/c1-20-12(24-9-18)21-5-2-3-7-27-13-22-6-4-10(26-13)25-11(19)23-8-14(15,16)17/h4,6H,2-3,5,7-8H2,1H3,(H2,20,21,24)(H3,19,22,23,25,26).
What are the key properties of 1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine?
1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine has a molecular weight of 403.44 g/mol, XLogP of 1.28, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine is sourced from PubChem (CID 21298699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).