N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide

C24H18ClF3N6O4 — CID 146621993

About N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide

N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide (PubChem CID 146621993) has the molecular formula C24H18ClF3N6O4 and a molecular weight of 546.89 g/mol. Its IUPAC name is N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide.

Molecular Properties

• Compound Name: N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide
• PubChem CID: 146621993
• Molecular Formula: C24H18ClF3N6O4
• Molecular Weight: 546.89 g/mol
• Exact Mass: 546.10
• IUPAC Name: N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide
• SMILES: COc1ccc(/C(C)=C/C(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)=N\NC=O)cn1
• InChI: InChI=1S/C24H18ClF3N6O4/c1-14(16-3-4-20(37-2)30-10-16)5-18(33-32-13-35)11-34-12-31-22(24(26,27)28)21(23(34)36)38-19-7-15(9-29)6-17(25)8-19/h3-8,10,12-13H,11H2,1-2H3,(H,32,35)/b14-5+,33-18+
• InChIKey: ZCPYZYBOTRLTPO-MLAFYGGZSA-N
• XLogP: 4.19
• TPSA: 131.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.89
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide?

The IUPAC name of N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide (CID 146621993) is N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide.

What is the SMILES notation for N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide?

The canonical SMILES for N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide is COc1ccc(/C(C)=C/C(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)=N\NC=O)cn1.

What is the InChIKey of N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide?

The InChIKey is ZCPYZYBOTRLTPO-MLAFYGGZSA-N. The full InChI is InChI=1S/C24H18ClF3N6O4/c1-14(16-3-4-20(37-2)30-10-16)5-18(33-32-13-35)11-34-12-31-22(24(26,27)28)21(23(34)36)38-19-7-15(9-29)6-17(25)8-19/h3-8,10,12-13H,11H2,1-2H3,(H,32,35)/b14-5+,33-18+.

What are the key properties of N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide?

N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide has a molecular weight of 546.89 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide is sourced from PubChem (CID 146621993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).