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

C27H26F6N4O — CID 173442464

IUPAC1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,5-dimethyl-4,6-dihydropyrimidin-1-yl]ethanone
SMILESCC(=O)N1CC(C)(C)CN=C1NN=C(C=Cc1ccc(C(F)(F)F)cc1)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H26F6N4O/c1-18(38)37-17-25(2,3)16-34-24(37)36-35-23(14-8-19-4-10-21(11-5-19)26(28,29)30)15-9-20-6-12-22(13-7-20)27(31,32)33/h4-15H,16-17H2,1-3H3,(H,34,36)
InChIKeyVPBSXGNTPARAEP-UHFFFAOYSA-N
MW536.52 g/mol
LogP6.64
Rot. Bonds5

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

1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,5-dimethyl-4,6-dihydropyrimidin-1-yl]ethanone (PubChem CID 173442464) has the molecular formula C27H26F6N4O and a molecular weight of 536.52 g/mol. Its IUPAC name is 1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,5-dimethyl-4,6-dihydropyrimidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,5-dimethyl-4,6-dihydropyrimidin-1-yl]ethanone
PubChem CID173442464
Molecular FormulaC27H26F6N4O
Molecular Weight536.52 g/mol
Exact Mass536.20
IUPAC Name1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,5-dimethyl-4,6-dihydropyrimidin-1-yl]ethanone
SMILESCC(=O)N1CC(C)(C)CN=C1NN=C(C=Cc1ccc(C(F)(F)F)cc1)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H26F6N4O/c1-18(38)37-17-25(2,3)16-34-24(37)36-35-23(14-8-19-4-10-21(11-5-19)26(28,29)30)15-9-20-6-12-22(13-7-20)27(31,32)33/h4-15H,16-17H2,1-3H3,(H,34,36)
InChIKeyVPBSXGNTPARAEP-UHFFFAOYSA-N
XLogP6.64
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 56.64
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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Related Compounds

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
N-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine
CID 88634596
1-[(1E)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-(trifluoromethyl)benzene
CID 145089374
2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-1,1-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]hydrazine
CID 101142711
3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 173277317
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
CID 56970833
CID 56970833
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 46426344
(E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide
CID 117061556
N-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 76878807
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 130454938
2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 154420717

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]-5,5-dimethyl-4,6-dihydropyrimidin-1-yl]ethanone?
The IUPAC name of 1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,5-dimethyl-4,6-dihydropyrimidin-1-yl]ethanone (CID 173442464) is 1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,5-dimethyl-4,6-dihydropyrimidin-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]-5,5-dimethyl-4,6-dihydropyrimidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,5-dimethyl-4,6-dihydropyrimidin-1-yl]ethanone is CC(=O)N1CC(C)(C)CN=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]-5,5-dimethyl-4,6-dihydropyrimidin-1-yl]ethanone?
The InChIKey is VPBSXGNTPARAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N4O/c1-18(38)37-17-25(2,3)16-34-24(37)36-35-23(14-8-19-4-10-21(11-5-19)26(28,29)30)15-9-20-6-12-22(13-7-20)27(31,32)33/h4-15H,16-17H2,1-3H3,(H,34,36).
What are the key properties of 1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,5-dimethyl-4,6-dihydropyrimidin-1-yl]ethanone?
1-[2-[2-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]hydrazinyl]-5,5-dimethyl-4,6-dihydropyrimidin-1-yl]ethanone has a molecular weight of 536.52 g/mol, XLogP of 6.64, 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]-5,5-dimethyl-4,6-dihydropyrimidin-1-yl]ethanone is sourced from PubChem (CID 173442464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).