but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

C15H20F3N5O6 — CID 70482276

IUPACbut-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(OCCCCO)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H16F3N5O2.C4H4O4/c12-11(13,14)7-17-9(15)18-8-3-4-16-10(19-8)21-6-2-1-5-20;5-3(6)1-2-4(7)8/h3-4,20H,1-2,5-7H2,(H3,15,16,17,18,19);1-2H,(H,5,6)(H,7,8)
InChIKeyHLVIZSDYGYOWBG-UHFFFAOYSA-N
MW423.35 g/mol
LogP0.63
Rot. Bonds9

About but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 70482276) has the molecular formula C15H20F3N5O6 and a molecular weight of 423.35 g/mol. Its IUPAC name is but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID70482276
Molecular FormulaC15H20F3N5O6
Molecular Weight423.35 g/mol
Exact Mass423.14
IUPAC Namebut-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(OCCCCO)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H16F3N5O2.C4H4O4/c12-11(13,14)7-17-9(15)18-8-3-4-16-10(19-8)21-6-2-1-5-20;5-3(6)1-2-4(7)8/h3-4,20H,1-2,5-7H2,(H3,15,16,17,18,19);1-2H,(H,5,6)(H,7,8)
InChIKeyHLVIZSDYGYOWBG-UHFFFAOYSA-N
XLogP0.63
TPSA180.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid
CID 173425100
but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate
CID 173403205
1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 173406433
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-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 70474860
1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21279822
3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea
CID 88779446
but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
CID 70393668
N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide
CID 21279829
(Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide
CID 70443467
(Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid
CID 70482388
N-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide
CID 57202554

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 70482276) is but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is N/C(=N\CC(F)(F)F)Nc1ccnc(OCCCCO)n1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is HLVIZSDYGYOWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O2.C4H4O4/c12-11(13,14)7-17-9(15)18-8-3-4-16-10(19-8)21-6-2-1-5-20;5-3(6)1-2-4(7)8/h3-4,20H,1-2,5-7H2,(H3,15,16,17,18,19);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 423.35 g/mol, XLogP of 0.63, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 70482276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).