1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone

C25H22F6N4O — CID 88780825

IUPAC1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone
SMILESCC(=O)N1CCCN=C1NN=C(C=Cc1ccc(C(F)(F)F)cc1)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22F6N4O/c1-17(36)35-16-2-15-32-23(35)34-33-22(13-7-18-3-9-20(10-4-18)24(26,27)28)14-8-19-5-11-21(12-6-19)25(29,30)31/h3-14H,2,15-16H2,1H3,(H,32,34)
InChIKeyPSWFLJZJDHXLID-UHFFFAOYSA-N
MW508.47 g/mol
LogP6.00
Rot. Bonds5

About 1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone

1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone (PubChem CID 88780825) has the molecular formula C25H22F6N4O and a molecular weight of 508.47 g/mol. Its IUPAC name is 1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone
PubChem CID88780825
Molecular FormulaC25H22F6N4O
Molecular Weight508.47 g/mol
Exact Mass508.17
IUPAC Name1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone
SMILESCC(=O)N1CCCN=C1NN=C(C=Cc1ccc(C(F)(F)F)cc1)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22F6N4O/c1-17(36)35-16-2-15-32-23(35)34-33-22(13-7-18-3-9-20(10-4-18)24(26,27)28)14-8-19-5-11-21(12-6-19)25(29,30)31/h3-14H,2,15-16H2,1H3,(H,32,34)
InChIKeyPSWFLJZJDHXLID-UHFFFAOYSA-N
XLogP6.00
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.47
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone?
The IUPAC name of 1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone (CID 88780825) is 1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone is CC(=O)N1CCCN=C1NN=C(C=Cc1ccc(C(F)(F)F)cc1)C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone?
The InChIKey is PSWFLJZJDHXLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N4O/c1-17(36)35-16-2-15-32-23(35)34-33-22(13-7-18-3-9-20(10-4-18)24(26,27)28)14-8-19-5-11-21(12-6-19)25(29,30)31/h3-14H,2,15-16H2,1H3,(H,32,34).
What are the key properties of 1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone?
1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone has a molecular weight of 508.47 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone is sourced from PubChem (CID 88780825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).