2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C18H16ClN3O2 — CID 135422375

IUPAC2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCc1cc(Cl)nc(N=CC2=C(O)CC(c3ccccc3)CC2=O)n1
InChIInChI=1S/C18H16ClN3O2/c1-11-7-17(19)22-18(21-11)20-10-14-15(23)8-13(9-16(14)24)12-5-3-2-4-6-12/h2-7,10,13,23H,8-9H2,1H3
InChIKeyQGXBBTCTEQKZDZ-UHFFFAOYSA-N
MW341.80 g/mol
LogP4.10
Rot. Bonds3

About 2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135422375) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135422375
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCc1cc(Cl)nc(N=CC2=C(O)CC(c3ccccc3)CC2=O)n1
InChIInChI=1S/C18H16ClN3O2/c1-11-7-17(19)22-18(21-11)20-10-14-15(23)8-13(9-16(14)24)12-5-3-2-4-6-12/h2-7,10,13,23H,8-9H2,1H3
InChIKeyQGXBBTCTEQKZDZ-UHFFFAOYSA-N
XLogP4.10
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135481286
2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411554
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438782
3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459318
5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one
CID 135456293
2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411570
3-hydroxy-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-5-phenylcyclohex-2-en-1-one
CID 135441962
3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one
CID 135400064
2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 135447551
3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459491
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135422375) is 2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is Cc1cc(Cl)nc(N=CC2=C(O)CC(c3ccccc3)CC2=O)n1.
What is the InChIKey of 2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is QGXBBTCTEQKZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-11-7-17(19)22-18(21-11)20-10-14-15(23)8-13(9-16(14)24)12-5-3-2-4-6-12/h2-7,10,13,23H,8-9H2,1H3.
What are the key properties of 2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 341.80 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135422375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).