7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C18H17F3N8O2 — CID 139359187

IUPAC7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESC=N/C=C(/c1nccc(N2CCC3(C2)NC(=O)NC3=O)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C18H17F3N8O2/c1-22-8-11(28-7-5-23-12(9-28)18(19,20)21)14-24-4-2-13(25-14)29-6-3-17(10-29)15(30)26-16(31)27-17/h2,4-5,8-9H,1,3,6-7,10H2,(H2,26,27,30,31)/b11-8-
InChIKeySHNSFUMALCQDNQ-FLIBITNWSA-N
MW434.38 g/mol
LogP1.05
Rot. Bonds4

About 7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 139359187) has the molecular formula C18H17F3N8O2 and a molecular weight of 434.38 g/mol. Its IUPAC name is 7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID139359187
Molecular FormulaC18H17F3N8O2
Molecular Weight434.38 g/mol
Exact Mass434.14
IUPAC Name7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESC=N/C=C(/c1nccc(N2CCC3(C2)NC(=O)NC3=O)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C18H17F3N8O2/c1-22-8-11(28-7-5-23-12(9-28)18(19,20)21)14-24-4-2-13(25-14)29-6-3-17(10-29)15(30)26-16(31)27-17/h2,4-5,8-9H,1,3,6-7,10H2,(H2,26,27,30,31)/b11-8-
InChIKeySHNSFUMALCQDNQ-FLIBITNWSA-N
XLogP1.05
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 139359187) is 7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is C=N/C=C(/c1nccc(N2CCC3(C2)NC(=O)NC3=O)n1)N1C=C(C(F)(F)F)N=CC1.
What is the InChIKey of 7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is SHNSFUMALCQDNQ-FLIBITNWSA-N. The full InChI is InChI=1S/C18H17F3N8O2/c1-22-8-11(28-7-5-23-12(9-28)18(19,20)21)14-24-4-2-13(25-14)29-6-3-17(10-29)15(30)26-16(31)27-17/h2,4-5,8-9H,1,3,6-7,10H2,(H2,26,27,30,31)/b11-8-.
What are the key properties of 7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 434.38 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 139359187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).