(Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine

C18H27F3N8O6S — CID 70417197

IUPAC(Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine
SMILESC/N=C(/NCCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H23F3N8O2S.C4H4O4/c1-19-13(25-28(2,26)27)21-7-4-3-5-10-20-8-6-11(23-10)24-12(18)22-9-14(15,16)17;5-3(6)1-2-4(7)8/h6,8H,3-5,7,9H2,1-2H3,(H2,19,21,25)(H3,18,20,22,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNMAMUQSNDILIPL-BTJKTKAUSA-N
MW540.53 g/mol
LogP-0.08
Rot. Bonds10

About (Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine

(Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine (PubChem CID 70417197) has the molecular formula C18H27F3N8O6S and a molecular weight of 540.53 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine
PubChem CID70417197
Molecular FormulaC18H27F3N8O6S
Molecular Weight540.53 g/mol
Exact Mass540.17
IUPAC Name(Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine
SMILESC/N=C(/NCCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H23F3N8O2S.C4H4O4/c1-19-13(25-28(2,26)27)21-7-4-3-5-10-20-8-6-11(23-10)24-12(18)22-9-14(15,16)17;5-3(6)1-2-4(7)8/h6,8H,3-5,7,9H2,1-2H3,(H2,19,21,25)(H3,18,20,22,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNMAMUQSNDILIPL-BTJKTKAUSA-N
XLogP-0.08
TPSA221.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 5-0.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine?
The IUPAC name of (Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine (CID 70417197) is (Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine is C/N=C(/NCCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine?
The InChIKey is NMAMUQSNDILIPL-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H23F3N8O2S.C4H4O4/c1-19-13(25-28(2,26)27)21-7-4-3-5-10-20-8-6-11(23-10)24-12(18)22-9-14(15,16)17;5-3(6)1-2-4(7)8/h6,8H,3-5,7,9H2,1-2H3,(H2,19,21,25)(H3,18,20,22,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine?
(Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine has a molecular weight of 540.53 g/mol, XLogP of -0.08, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine is sourced from PubChem (CID 70417197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).