N'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide

C19H16F6N4O3 — CID 88562720

IUPACN'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide
SMILESC=C/C=C(\N=C\N)c1cc(=O)n(-c2ccc(OCC(F)(F)F)cc2)c(OCC(F)(F)F)n1
InChIInChI=1S/C19H16F6N4O3/c1-2-3-14(27-11-26)15-8-16(30)29(17(28-15)32-10-19(23,24)25)12-4-6-13(7-5-12)31-9-18(20,21)22/h2-8,11H,1,9-10H2,(H2,26,27)/b14-3-
InChIKeySATZMFFSDNMKMQ-BNNQUZSASA-N
MW462.35 g/mol
LogP3.63
Rot. Bonds8

About N'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide

N'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide (PubChem CID 88562720) has the molecular formula C19H16F6N4O3 and a molecular weight of 462.35 g/mol. Its IUPAC name is N'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide.

Molecular Properties

Compound NameN'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide
PubChem CID88562720
Molecular FormulaC19H16F6N4O3
Molecular Weight462.35 g/mol
Exact Mass462.11
IUPAC NameN'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide
SMILESC=C/C=C(\N=C\N)c1cc(=O)n(-c2ccc(OCC(F)(F)F)cc2)c(OCC(F)(F)F)n1
InChIInChI=1S/C19H16F6N4O3/c1-2-3-14(27-11-26)15-8-16(30)29(17(28-15)32-10-19(23,24)25)12-4-6-13(7-5-12)31-9-18(20,21)22/h2-8,11H,1,9-10H2,(H2,26,27)/b14-3-
InChIKeySATZMFFSDNMKMQ-BNNQUZSASA-N
XLogP3.63
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide?
The IUPAC name of N'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide (CID 88562720) is N'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide.
What is the SMILES notation for N'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide?
The canonical SMILES for N'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide is C=C/C=C(\N=C\N)c1cc(=O)n(-c2ccc(OCC(F)(F)F)cc2)c(OCC(F)(F)F)n1.
What is the InChIKey of N'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide?
The InChIKey is SATZMFFSDNMKMQ-BNNQUZSASA-N. The full InChI is InChI=1S/C19H16F6N4O3/c1-2-3-14(27-11-26)15-8-16(30)29(17(28-15)32-10-19(23,24)25)12-4-6-13(7-5-12)31-9-18(20,21)22/h2-8,11H,1,9-10H2,(H2,26,27)/b14-3-.
What are the key properties of N'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide?
N'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide has a molecular weight of 462.35 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide is sourced from PubChem (CID 88562720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).