2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one

C21H20ClFN4O2 — CID 136733347

IUPAC2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(N/N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)n1
InChIInChI=1S/C21H20ClFN4O2/c1-2-4-15-11-20(28)26-21(25-15)27-24-12-14-7-9-16(10-8-14)29-13-17-18(22)5-3-6-19(17)23/h3,5-12H,2,4,13H2,1H3,(H2,25,26,27,28)/b24-12+
InChIKeyPHBWAIVQTRFZJZ-WYMPLXKRSA-N
MW414.87 g/mol
LogP4.54
Rot. Bonds8

About 2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one

2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 136733347) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID136733347
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(N/N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)n1
InChIInChI=1S/C21H20ClFN4O2/c1-2-4-15-11-20(28)26-21(25-15)27-24-12-14-7-9-16(10-8-14)29-13-17-18(22)5-3-6-19(17)23/h3,5-12H,2,4,13H2,1H3,(H2,25,26,27,28)/b24-12+
InChIKeyPHBWAIVQTRFZJZ-WYMPLXKRSA-N
XLogP4.54
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136732880
2-[(2E)-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136733342
2-[(2Z)-2-benzylidenehydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 135893842
2-[(2E)-2-[(3-ethoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136733647
2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136732970
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382186
4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
CID 135708304
2-[(2E)-2-[(4-butoxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136733214
2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 135611327
1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 6257139
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841537
2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 135598816

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one (CID 136733347) is 2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(N/N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)n1.
What is the InChIKey of 2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is PHBWAIVQTRFZJZ-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-2-4-15-11-20(28)26-21(25-15)27-24-12-14-7-9-16(10-8-14)29-13-17-18(22)5-3-6-19(17)23/h3,5-12H,2,4,13H2,1H3,(H2,25,26,27,28)/b24-12+.
What are the key properties of 2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one?
2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 414.87 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136733347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).